Accuracy Report: logS prediction

Statistical parameters

RMSE: 1.16
Pearson correlation: 0.84
Ranged delta distribution
- Δ < 0.5 : 42%
- 0.5 < Δ < 1.0 : 28%
- Δ > 1.0 : 29%

Test set parameters

n: 9390
Reference DOI: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7026387/

Raw data

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

Molecule	Experimental logS	Predicted logS
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC	-5.7	-23.94
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	-5.37	-19.17
CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)S[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC	-5.19	-15.24
[Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)\N=N\c1ccc(cc1)-c1ccc(cc1)\N=N\c1cc(c2ccccc2c1N)S([O-])(=O)=O	-0.78	-9.41
O.C1C=CCN1C=CC=CC=[N+]1CC=CC1.C1C=CCN1C=CC=CC=[N+]1CC=CC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	0.09	-6.09
OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	-0.55	-6.09
[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O	0.29	-5.23
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C	-3.9	-9.3
[Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O	-0.76	-5.96
Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	-0.14	-5.15
CCCCCCCCCCCCCCCCCCCCCCCCCC	-8.33	-13.27
[Na+].COc1cccc(OC)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-0.13	-4.95
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O	-2.15	-6.91
Cl.C\N=C1\CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1	0.35	-4.39
[Na+].[Na+].[O-]S(=O)c1ccc2cccc(SSSc3cccc4ccc(cc34)S([O-])=O)c2c1	-4.13	-8.73
[Cl-].[Cl-].O=[NH+]C=c1ccn(COCn2ccc(=C[NH+]=O)cc2)cc1	-0.32	-4.83
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.31	-4.79
O.O.O.O.CC(=CC=CN1CCCCC1)C=[N+]1CCCCC1.CC(=CC=CN1CCCCC1)C=[N+]1CCCCC1.OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	-1.66	-6.09
[Na+].[Na+].[S-]C(=S)NCCCCCCNC([S-])=S	0.16	-4.24
O.[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c(=O)cc2oc2c([Hg])c([O-])c(Br)cc12	-1.57	-5.98
CN1CCCN(CC1)C(=S)SSC(=S)N1CCCN(C)CC1	0.19	-4.16
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O	-0.46	-4.8
Cl[C@]12C(=O)[C@]3(Cl)[C@]4(Cl)[C@@]1(Cl)[C@]1(Cl)[C@@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C1(Cl)Cl	-5.26	-9.55
[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-2.78	-7.05
[Na+].CC(=O)Nc1c(I)cc(I)c(C([O-])=O)c1I	0.21	-4
[K+].CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.79	-4.96
OC(=O)C1=C(CN2C=CC=C=C2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12	-1.32	-5.47
O.O.O.[Na+].[Na+].[O-]S(=O)c1cc(Cl)ccc1-c1ccc(Cl)c(SSSc2cc(ccc2Cl)-c2ccc(Cl)cc2S([O-])=O)c1	-7.62	-11.77
CC1CCN(CC1)C=CC=CC=[N+]1CCC(C)CC1.CC1CCN(CC1)C=CC=CC=[N+]1CCC(C)CC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	-1.96	-6.09
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc1ccncc1)C2=O)C([O-])=O	0.35	-3.72
[K+].CC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-1.25	-5.31
[Cl-].Cn1ccn(COCc2cccc3ccccc23)\c1=C\[NH+]=O	-1.31	-5.37
Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12	-0.11	-4.13
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.54	-4.56
O.O.C1CCCN(CC1)\C=C\C=C\C=[N+]1CCCCCC1.C1CCCN(CC1)\C=C\C=C\C=[N+]1CCCCCC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	-2.1	-6.09
CCCC(C)(COC(=O)Nc1ccc(OCC)cc1)COC(=O)Nc1ccc(OCC)cc1	-1.96	-5.9
[K+].CCC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-1.77	-5.67
[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=Cc2cc(ccc2C(=NNc2ccc(c3ccccc23)S([O-])(=O)=O)C1=O)S([O-])(=O)=O	-1	-4.87
[K+].CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O	-1.48	-5.33
CCN(CCC#N)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O	-0.91	-4.74