Accuracy Report: logS prediction

Statistical parameters

RMSE: 1.04
Pearson correlation: 0.86
Ranged delta distribution
- Δ < 0.5 : 46%
- 0.5 < Δ < 1.0 : 29%
- Δ > 1.0 : 25%

Test set parameters

n: 6886
Reference DOI: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7026387/

Raw data

Molecule	Experimental logS	Predicted logS
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O	-18.22	-18.12
CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(NC(=O)CCCCCCCCCCCCCCCCC)C=C1	-17.47	-16.6
CCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCC	-16.26	-13.69
CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	-15.21	-13.45
CCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCCCC	-14.94	-15.37
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	-14.59	-11.4
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl	-14.52	-12.07
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(=O)C1=CC=CN=C1)=C2C	-13.8	-11.17
CCCCCCCCCCCCCCCCCOC(=O)C1=CC=C(C)C(=C1)N(CCCl)CCCl	-13.45	-11.09
CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	-13.26	-5.37
CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1	-13.15	-5.1
CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(O)C(C=NOCCCC4=CC=CC=C4)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C	-12.84	-7.51
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(C)=O)=C2C	-12.56	-10.67
CC(C)(C)C1=CC(CCC(=O)OCCSCCOC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	-12.15	-8.27
CN1C(=O)[C@@]23C[C@]4([C@H](NC5=C4C=CC=C5)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1NC1=C2C=CC=C1	-11.98	-8.04
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O	-11.96	-12.04
C\C(CC[C@@H]1C(=C)CCCC1(C)C)=C/CCC1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C	-11.79	-9.64
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	-11.62	-10.82
O=C1C2=CC=CC=C2C2=C3C1=CC=C(C1=CC=C4C(=O)C5=C(C=CC=C5)C5=C4C1=CC=C5)C3=CC=C2	-11.53	-13.38
O=C1C2=C(C=CC=C2)C2=CC=C3C4=CC=C5C6=C(C=CC=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4	-11.51	-14.48
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(=O)OC\C=C(/C)CCC=C(C)C	-11.48	-8.6
CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	-11.36	-10.52
CCCCCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	-11.36	-8.07
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O	-11.32	-10.81
CCCCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)[N+]([O-])=O	-11.29	-10.9
OC(=O)C1=C(I)C(NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I	-11.21	-1.66
CC(C)=CCN(CCC(CCN(CC=C(C)C)CC=C(C)C)(C(N)=O)C1=CC=CC2=CC=CC=C12)CC=C(C)C	-11.03	-7.3
CC(C)=CCN(CCC(CCN(CC=C(C)C)CC=C(C)C)(C#N)C1=CC=CC2=CC=CC=C12)CC=C(C)C	-11.02	-7.47
CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C	-10.92	-6.68
OC(=O)C1=C(I)C(NC(=O)COCCOCCOCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I	-10.91	-2.55
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC=C(O)C(=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC=C(O4)C(Cl)=C1)C(O)=O)C(Cl)=C2	-10.88	-1.74
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	-10.84	-9.1
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C	-10.6	-6.38
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	-10.41	-10.2
CC1=C(NC(=O)C2=CC(I)=CC(I)=C2O)C=C(Cl)C(=C1)C(C#N)C1=CC=C(Cl)C=C1	-10.35	-6.98
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	-10.33	-8.94
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	-10.26	-10.2
CCC(C(CC)C1=CC=C(OCCN(CC)CC)C=C1)C1=CC=C(OCCN(CC)CC)C=C1	-10.25	-6.61
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	-10.05	-9.91
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1O[C@@]13[C@H]4C[C@@H](C=C1C2=O)C(=O)[C@]3(CC=C(C)C=O)OC4(C)C	-10.05	-7.41
CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(O)=O	-10.01	-7
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	-9.93	-7.1
CC(C)C1=CC(CC2=CC(=CC(=C2O)C(C)(C)C)C(C)C)=C(O)C(=C1)C(C)(C)C	-9.87	-7.91
COC1=CC=C2C[C@@H]3N(C)CCC4=CC(OC)=C(OC)C(OC5=CC6=C(CCN(C)[C@H]6CC6=CC=C(OC1=C2)C=C6)C=C5OC)=C34	-9.86	-5.25
CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	-9.79	-6.75
C(C1NCCC2=CC=CC=C12)C12CCC(CC3NCCC4=C3C=CC=C4)(CC1)CC2	-9.74	-5.21
CC1=CC(=CC=C1NN=C1C(=O)C=CC2=C1C=CC=C2)N=NC1=CC=CC=C1C	-9.73	-7.29
CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O	-9.69	-5.84
OC(CC1=CC=CC=C1)(CC1=CC=CC=C1)C1=CC=CC(=N1)C(O)(CC1=CC=CC=C1)CC1=CC=CC=C1	-9.63	-6.37
OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1	-9.51	-4.79
CCCCCC(C)C(C)C1=CC(O)=C2C(OC(C)(C)C3=C2CC(C)CC3)=C1	-9.47	-8.88
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	-9.47	-6.72
CCCCCCCCCCCCCCC	-9.45	-7.75
CNC1=CC=C2OC(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)C3=CC=CN3)[C@H](C)C[C@H]4C)=NC2=C1C(O)=O	-9.41	-5.73
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1	-9.36	-7.49
C1=CC2=C3C4=C5C(C=CC6=C5C5=C(C=C6)C=CC(C=C2)=C35)=CC=C14	-9.33	-11.09
COC1=CC=C2N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C(CC(=O)OC3=CC=CC=C3C(=O)OC3=CC=CC=C3C(O)=O)C2=C1	-9.27	-7.87
C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1	-9.25	-4.01
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F	-9.19	-8.18
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1	-9.17	-7.72
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl	-9.16	-9.57
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl	-9.15	-9.57
CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC1=O	-9.12	-6.7
CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(O)C(C=NN4CCNCC4)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C	-9.07	-5.8
C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1	-9.03	-9.76
CC(C)[C@@H]1N(C)C2=C3C(C[C@@H](CO)NC1=O)=CNC3=C(C=C2)[C@](C)(CCC=C(C)C)C=C	-8.95	-6.56
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1	-8.94	-6.24
ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	-8.94	-8.91
CC(C)=CCN(CCC(CC=C(C)C)(C(N)=O)C1=CC=CC2=CC=CC=C12)CC=C(C)C	-8.94	-6.86
CC(=O)C1=C(O)C(CC2=C(O)C3=C(OC(C)(C)C=C3)C(C(=O)C=CC3=CC=CC=C3)=C2O)=C(O)C(C)=C1O	-8.89	-5.56
OC(CC1=CC=CC=C1)(CC1=CC=CC=C1)C1CCCC(N1)C(O)(CC1=CC=CC=C1)CC1=CC=CC=C1	-8.88	-6.35
FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC(Cl)=CC=C12)C1=CC=C(F)C=C1	-8.88	-6.72
CC(C)[C@H]1NC(=O)[C@@H](NC(=O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(=O)N[C@H]2[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](NC2=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O	-8.87	-4.92
C1=CC2=CC=CC3=C2C(=C1)C1=CC=CC2=C1C3=CC=C2	-8.8	-8.42
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	-8.73	-6.65
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	-8.72	-6.77
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1Cl	-8.71	-8.24
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=C(Cl)C=C1Cl	-8.71	-8.24
BrC1=CC=C2C(=C1)C(=O)C1=C3C(=CC=C1)C(Br)=CC=C23	-8.7	-8.43
CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]1CC[C@](O)(CC)[C@H](C)O1)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=CC=C(C)C(O)=C1C(O)=O	-8.68	-5.98
C1=CC2=C(C=C1)C1=CC3=C(C=C1C=C2)C1=C(C=CC=C1)C=C3	-8.66	-8.93
ClC1=CC(Cl)=C(Cl)C=C1C1=C(Cl)C=CC(Cl)=C1Cl	-8.65	-8.24
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl	-8.65	-8.24
CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	-8.62	-6.94
C1=CC2=CC3=CC4=CC=CC=C4C=C3C=C2C=C1	-8.6	-7.07
ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC(Cl)=C(Cl)C=C1Cl	-8.6	-8.24
ClC1=CC=CC(=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl	-8.6	-8.24
CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC=CC(OC2=CC=CC=C2)=C1	-8.6	-5.73
OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC(=N1)C(O)(CC1=CC=CC=C1)C1=CC=CC=C1	-8.59	-6.4
ClC1=CC(Cl)=C(Cl)C=C1C1=CC(Cl)=C(Cl)C=C1Cl	-8.56	-8.24
BrCCN(CCBr)C1=CC=C(OC(=O)C2=CC=C(C=C2)C2=CC=CC=C2)C=C1	-8.55	-7.56
CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)C(C)=CCCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)C=C[C@H](C)C[C@H]1C	-8.53	-5.56
CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=CC(C)=C(C)C=C2N=C2C(=O)NC(=O)N=C12)OC(=O)CCC	-8.51	-7.01
C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1	-8.49	-8.42
C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12	-8.48	-5.39
CCCCC(CC)COC(=O)\C=C/C(=O)OCC(CC)CCCC	-8.46	-7.15
COC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	-8.44	-7.32
ClC1=CC=CC(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl	-8.42	-8.24
FC(F)(F)C1=CC2=C(SC3=CC=CC=C3N2CCCN(CC=C)CC=C)C=C1	-8.41	-6.59
FC(F)(F)C1=CC=CC(=C1)C(N1C=NC=N1)(C1=CC=CC=C1)C1=CC=CC=C1	-8.4	-6.21
CC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)O[C@@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1	-8.4	-6.15
CCCCCCCCCCCCCCCC	-8.4	-8.27
CCCCCCCCCCCCCCCCCCO	-8.4	-7.6
OC1(CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C(=C1)C(F)(F)F	-8.39	-6.99
CCOC(=O)CCCCCCCCC(C)C1=CC=C(I)C=C1	-8.38	-6.76
CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC2=O	-8.37	-6.68
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CC1CCCCN1CCCOC(=O)C1=CC=C(C=C1)C1CCCCC1	-6.34	-5.42
CCOP(=S)(OCC)S[C@H](CCl)N1C(=O)C2=C(C=CC=C2)C1=O	-6.34	-5.57
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	-6.34	-2.42
ClCCN(N=O)C(=O)NC1CCCCCCCCCCC1	-6.33	-6.31
OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1	-6.33	-3.69
CC(C)\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=CC=CC=C3N=C2C=C1NC1=CC=C(Cl)C=C1	-6.32	-7.25
Cl[C@H]1C=C[C@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	-6.32	-6.31
COC1=CC=C2C3=C(C=CC=C3)C(=O)C3=C2C1=CC=C3	-6.32	-6.43
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	-6.31	-3.75
CC1=CC2=C(C3=CC=CC=C3)C3=CC(C)=C(N)C=C3N=C2C=C1N	-6.31	-6.37
CCN(CC)CCCN1C2=CC=CC=C2NC(=O)C2=C1C=CC=C2	-6.3	-4.27
CCCCCCC(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	-6.3	-6.25
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O	-6.29	-3.43
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@@H]5O[C@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	-6.29	-6.42
Cl[C@@H]1[C@@H]2O[C@@H]2[C@@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	-6.29	-6.54
ClC1=CC=C(Cl)C(=C1Cl)C1=CC=CC=C1	-6.29	-6.1
ClC1=CC=C(C=C1Cl)C1=CC=CC=C1Cl	-6.29	-6.1
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1	-6.29	-5.97
CCCCN(CCN(CCCC)C(=O)N1CCCCC1)C(=O)N1CCCCC1	-6.28	-4.42
CCC1(N(C)C(=O)NC1=O)C1=CC=CC=C1	-6.28	-2.6
C(=C/C1=CC=CC(\C=C\C2=CC=CC=C2)=N1)\C1=CC=CC=C1	-6.28	-5.6
CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C	-6.27	-1.87
ClC1=CC(Cl)=C(Cl)C=C1C1=CC=CC=C1	-6.27	-6.1
COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1	-6.27	-5.54
CC1=CC=CC=C1C(=O)OC1=CC=C(C=C1)N(CCCl)CCCl	-6.26	-5.88
CC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)N(CCCl)CCCl	-6.26	-5.88
ClC1=CC=C(C=C1)C1=CC=CC(Cl)=C1Cl	-6.26	-6.1
COC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(C)=O)CC1	-6.26	-4.65
CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(O)=O	-6.25	-6.2
[O-][N+](=O)C1=CC(=CC=C1)C(=O)OC1=CC=C(C=C1)N(CCCl)CCCl	-6.25	-6.01
ClC1=CC=C(C=C1)C1=CC(Cl)=CC=C1Cl	-6.25	-6.1
COP(=S)(OC)OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1	-6.24	-7.14
CN(C)C1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C	-6.23	-3.84
CCCCCCOC1=CC=C(C=C1)C(=O)OCCCN1CCCCC1C	-6.23	-4.8
N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	-6.23	-5.51
CCCCCCCCCCCCN1CCCCCC1=O	-6.22	-5.99
ClC1=CC=C(C=C1)C1=CC=C(Cl)C=C1Cl	-6.21	-6.1
CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1	-6.21	-5.53
CCCCCCCCCCCCCCC(C)=O	-6.2	-6.4
NC1=CC2=C(C=CC3=C2C=CC=C3)C2=C1C=CC=C2	-6.2	-6.9
NC(=O)C(CCN1CCCCC1)(CCN1CCCCC1)C1=CC=CC2=CC=CC=C12	-6.19	-3.55
CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C	-6.19	-3.86
C1=CC2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1	-6.19	-6.54
CC1=C(C)C=C([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(O)=C1	-6.17	-5.74
CCCCC(C)OC1=CC=C(C=C1)C(=O)OCCCN1CCCCC1C	-6.17	-4.46
CCOC(=O)N1CCN(CC1)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1	-6.17	-5.92
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C	-6.17	-5.07
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	-6.14	-2.53
COC1=C(C)C=C(N(CCCl)CCCl)C2=CC=CC=C12	-6.14	-5.33
CCCCC1=CC(C)(C)N(C(=O)CN2CCCCC2)C(C)(C)C1	-6.14	-4.09
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC=CC=C1	-6.14	-6.1
ClC1=CC=C(C=C1)C1=C(Cl)C=CC=C1Cl	-6.14	-6.1
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC	-6.14	-6.5
OS(=O)(=O)SCCNC1=C2C=CC=CC2=NC2=CC=CC=C12	-6.14	-4.36
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=CC(OC)=CC=C45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C=CC1=CC(OC)=C(OC)C(OC)=C1	-6.12	-4.74
CC(C)C(CCN(C)CC1=CC=CC=C1)(C(N)=O)C1=CC=CC2=CC=CC=C12	-6.12	-5.81
CCN(CC(C)=C)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	-6.12	-4.85
CCC1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1	-6.12	-4.19
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O	-6.11	-2.46
CCN(CC)CCC(CC=C(C)C)(C(N)=O)C1=CC=CC2=CC=CC=C12	-6.11	-5.04
C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	-6.11	-3.71
CN(C)CCC(=O)NC1=CC=C(Cl)C=C1SC1=CC=C(Cl)C=C1	-6.1	-5.58
C[C@@H]1C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	-6.1	-4.54
OCCN1CCN(CC\C=C2/C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	-6.1	-4.33
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O	-6.1	-4.58
COP(=S)(OC)OC1=CC(Cl)=C(Br)C=C1Cl	-6.09	-5.61
CCCCCCCCCCCCCCCC(=O)OCCO	-6.09	-6.66
CC(C)OC(=O)C1=CC=C(C)C(=C1)N(CCCl)CCCl	-6.09	-4.24
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	-6.09	-2.79
CCCCCC1CCCC1	-6.08	-4.91
COC(=O)CC1=C(C)N(C(=O)C2=CC=C(Cl)C=C2)C2=CC=C(OC)C=C12	-6.08	-4.42
FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1	-6.08	-5.25
CCCCCCCCC(CCCCCC)C(O)=O	-6.08	-6.59
CC1=NC2=CC=C(I)C=C2C(=O)N1C1=CC=CC=C1	-6.07	-4.44
CCCN(CCC)CCOC1=C(C=C(Br)C=C1C1=CC=CC=C1)C(N)=O	-6.06	-6.26
O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=C(C=CC=C2)C1=O	-6.05	-5.62
CCN(CCC#N)C1=CC=C(C=C1)\N=N\C1=CC=C(C=C1C#N)[N+]([O-])=O	-6.05	-4.97
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC3CCCC3)=C4)[C@@H]1C[C@@H](O)[C@@H]2O	-6.05	-5.12
CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1	-6.05	-5.18
CCCCCCCCCCCCCCO	-6.05	-5.55
CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1	-6.05	-4.55
COC1=CC=C2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CCC3=CC=C(OC)C(OC)=C3)C2=C1	-6.04	-4.55
CO[C@H]1[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C2=COC(=O)C=C2)[C@H](O)[C@@H]1O	-6.04	-4.47
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2	-6.03	-4.56
CC1(C)C(C(=O)O[C@@H](C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C	-6.03	-5.7
CN(C)CC\C=C1/C2=CC=CC=C2SC2=C1C=C(Cl)C=C2	-6.03	-4.94
ClC1=CC=C(Cl)C(=C1)C1=CC=CC=C1Cl	-6.02	-6.1
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1	-6.02	-5.12
CCCCCOC1=CC=C(C=C1)C(=O)OCCCN1CCCCC1C	-6.02	-4.31
COC1=CC2=C(C=C1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)[C@@H]1CC2	-6.01	-5.24
ClC1=CC(=CC=C1)C1=CC(Cl)=CC=C1Cl	-6.01	-6.1
CC[C@@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	-6.01	-4.53
CC1=CC=C(O[P@](=O)(OC2=CC=CC(C)=C2)OC2=CC=CC=C2C)C=C1	-6.01	-7.32
CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O	-6.01	-4.86
C1=CC=C2C(=C1)C1=CC=CC3=CC=CC2=C13	-6	-6.54
CC(C)=CCC(CCN1CCCC1)(C(N)=O)C1=CC=CC2=CC=CC=C12	-6	-4.65
COC(=O)C1CCC2=C1C=CC(=C2)C1CCCCC1	-6	-5.01
FC1=CC(=CC=C1)C(=O)OC1=CC=C(C=C1)N(CCCl)CCCl	-5.99	-5.64
FC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)N(CCCl)CCCl	-5.99	-5.64
CCN(CC)CCCN(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C	-5.99	-4.49
CCCCCCCCCCCCCCCCNCCSS(O)(=O)=O	-5.99	-7.15
O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1	-5.98	-4.48
CCOC(=O)C(C)C1=CC=C2OC(=NC2=C1)C1=CC=C(Cl)C=C1	-5.98	-5.1
COC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)N(CCCl)CCCl	-5.98	-5.35
CCOC(=O)NC1=CC=C2SC3=C(C=CC=C3)N(C(=O)CCN3CCOCC3)C2=C1	-5.97	-3.88
CCCCSC1=CC=C(C=C1)C(SCCN(C)C)C1=CC=CC=C1	-5.97	-5.82
CC1=NC=C(C(=O)NNC2=C(N=NC3=CC=CC=C3)C(=O)CC(C)(C)C2)C(=O)N1	-5.96	-4.3
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1	-5.96	-3.23
C1CC2=CC=C3CCCC4=C3C2=C(C1)C=C4	-5.96	-6.13
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C)C(=O)OCC	-5.95	-4.26

CLI Parameters

This report was generated using the logS predictor, version Fermium. You can use the cxcalc command line tool to reproduce the results above.

Example: cxcalc logs -i true input.sdf

To read more about our CLI tool, click here. The command line tool is available for download within the JChem Suite.

History of accuracy result changes for LTS versions

Accuracy Report: logS prediction

Table of contents

Experimental vs predicted logS

Distribution of experimental logS values

Statistical parameters

Test set parameters

Raw Data

Reproduce result using the CLI Parameters

History of accuracy result changes for LTS versions

Statistical parameters

Test set parameters

CLI Parameters

Molecule	Experimental logS	Predicted logS
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O	-18.22	-18.12
CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(NC(=O)CCCCCCCCCCCCCCCCC)C=C1	-17.47	-16.6
CCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCC	-16.26	-13.69
CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	-15.21	-13.45
CCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCCCC	-14.94	-15.37
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	-14.59	-11.4
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl	-14.52	-12.07
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(=O)C1=CC=CN=C1)=C2C	-13.8	-11.17
CCCCCCCCCCCCCCCCCOC(=O)C1=CC=C(C)C(=C1)N(CCCl)CCCl	-13.45	-11.09
CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	-13.26	-5.37
CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1	-13.15	-5.1
CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(O)C(C=NOCCCC4=CC=CC=C4)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C	-12.84	-7.51
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(C)=O)=C2C	-12.56	-10.67
CC(C)(C)C1=CC(CCC(=O)OCCSCCOC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	-12.15	-8.27
CN1C(=O)[C@@]23C[C@]4([C@H](NC5=C4C=CC=C5)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1NC1=C2C=CC=C1	-11.98	-8.04
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O	-11.96	-12.04
C\C(CC[C@@H]1C(=C)CCCC1(C)C)=C/CCC1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C	-11.79	-9.64
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	-11.62	-10.82
O=C1C2=CC=CC=C2C2=C3C1=CC=C(C1=CC=C4C(=O)C5=C(C=CC=C5)C5=C4C1=CC=C5)C3=CC=C2	-11.53	-13.38
O=C1C2=C(C=CC=C2)C2=CC=C3C4=CC=C5C6=C(C=CC=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4	-11.51	-14.48
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(=O)OC\C=C(/C)CCC=C(C)C	-11.48	-8.6
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