Accuracy Report: pKa prediction

Statistical parameters

RMSE: 1.11
Pearson correlation: 0.88
Ranged delta distribution
- Δ < 0.5 : 48%
- 0.5 < Δ < 1.0 : 26%
- Δ > 1.0 : 27%

Test set parameters

n: 243
Reference DOI: https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3301362/

Raw data

Molecule	Experimental pKa	Predicted pKa
C[C@H](CO)NC1=NC(SCC2=CC=CC(F)=C2F)=NC2=NC(N)=CN=C12	4.2	0.68
CC(=O)NC1=CC=C(CNC2=C3C(C=CN=C3OC3=CC=CC=C3)=NN2)C=C1	3.2	2.25
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F	2.72	2.3
CN1C2=CC=CC=C2N=C1S(=O)CC1=CC=CC=N1	2.6	2.37
O=S(CC1=CC=CC=N1)C1=NC2=CC=CC=C2N1	3.1	2.38
CCCCNC1=CC(=CC(=C1OC1=CC=CC=C1)S(N)(=O)=O)C(O)=O	6.07	2.7
CC1=C(C2=CC(C)=CC=C2N1CC(O)=O)C1=CC=NC2=C(Cl)C=CC=C12	4.4	2.7
COCCOC1=NC(N)=C2NC(=O)N(CC3=CC=CC=C3)C2=N1	2.4	2.79
CC1=C(C2=CC(C)=CC=C2N1CC(O)=O)C1=CC=NC2=C(C=CC=C12)C(F)(F)F	3.5	2.86
NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2	2.97	2.88
COC(=O)C1=C(C)C=C2N=C(NC2=C1)S(=O)CC1=NC=CC=C1C	3.5	2.89
NC1=NC(=O)C(Cl)=C(N1)C1=CC=CC=C1	2.35	2.9
NC1=NC(=O)C2=C(N1)N(COCCO)C=N2	2.2	3.02
CC1=NC=C(N1CCO)[N+]([O-])=O	2.51	3.03
CC(C)(O)C1=CC=CC=C1CC[C@@H](SCC1(CC(O)=O)CC1)C1=CC=CC(\C=C\C2=NC3=CC(Cl)=CC=C3C=C2)=C1	5.6	3.12
CON(C)C(=O)C1=C(CN2C(C)=NC(Cl)=C2Cl)SC2=C1C(=O)N(C)C(=O)N2CC(C)C	2.7	3.29
COC1=CC=C(OC)C(CNC2=C3C(C=CC=C3OC3=CC=CC=C3)=NN2)=C1	3.8	3.32
CC1=C(C2=CC(C)=CC=C2N1CC(O)=O)C1=CC=NC2=CC(Cl)=CC=C12	2.6	3.33
CON=C(C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1	2	3.58
CCC(=O)NC(C1=CC=CS1)C1=C(O)C2=NC=CC=C2C(Cl)=C1	2.5	3.64
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OCC1=C(C)OC(=O)O1)C(C)(C)O	6.05	3.65
N1C=CC2=CC=CN=C12	4.5	3.67
NC1=C2N=CN(CCOCP(O)(O)=O)C2=NC=N1	4.34	3.75
CCC1=NC2=NC(C)=CC(C)=C2N1	5.5	3.78
CC(C)CN1C2=C(C(C(=O)N3C[C@H](O)CO3)=C(CC3=C(C)NN=C3C)S2)C(=O)N(C)C1=O	3.4	3.89
CC1=C(NC(N)=NC1=O)C1=CC=CC=C1	4.37	3.93
NC1=NC(=O)C=C(N1)C1=CC=CC=C1	3.45	3.98
COC1=CC=C(C=C1C)C1(N=C(C)C(N)=N1)C1=CC=CC(=C1)C1=CN=CN=C1	5.83	4.05
C(SC1=NC2=CC=CC=C2N1)C1=CC=CC=C1	4.2	4.22
C(SC1=NC2=CC=CC=C2O1)C1=CC=CC=N1	4.3	4.27
C(SC1=CC=CC=C1)C1=CC=CC=N1	3.8	4.27
CCCSC1=CC=C2N=C(NC(=O)OC)NC2=C1	5.88	4.27
NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1	4.19	4.3
CCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12	2.1	4.36
C(SC1=NC2=CC=CC=C2N1)C1=CC=CC=N1	4.4	4.54
OCC1=CC=NC2=C(O)C=CC=C12	4.64	4.69
CC1=NC(N=C1N)(C1CC1)C1=CC=CC(=C1)C1=CN=CC(Cl)=C1	6.04	4.7
NC1=NC2=CC=CC=C2SC2=CC=CC(F)=C12	6.5	4.79
CCOCC1=NC2=C(N1CC(C)(C)O)C1=C(C=CC=C1)N=C2N	7.1	4.83
NC1=NC(NC2=C(F)C=CC(F)=C12)C1=CC=CO1	8.2	4.9
OC(=O)\C=C\C1=CC=CN=C1	4.4	4.92
CC1=CC(CN2CC3=CC=CC=C3C2C(=O)NC2=CC=C(Cl)C=C2Cl)=CC=C1OCC(O)=O	5.6	4.93
CCCCC1=NC2=C(N1CC(C)C)C1=C(C=CC=C1)N=C2N	7.3	4.95
CC1=C(CC#N)N2C=CC=C(OCC3=CC=CC=C3)C2=N1	5.6	4.96
CCC1=CC(=CC=N1)C(N)=S	4.4	5
NC1=CC=C(OCC(O)=O)C(=C1)C1=CC=CC=C1	5.1	5.01
OC(=O)COC1=CC=C(Cl)C=C1CN1CCN(CC1)S(=O)(=O)C1=CC=CC=C1	6.8	5.02
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	6.4	5.2
OC(=O)COC1=CC=C(C=C1CN1CCN(CC1)C(=O)C1=CC=CC=C1)C(F)(F)F	6.9	5.35
CCOC(=O)N1CCC(CC1)NC1=CC(Cl)=CC=N1	5.3	5.45
CC1=C(C)N=C(N)S1	6.3	5.46
OC(=O)COC1=CC=C(Cl)C=C1CN1CCC(CC1)S(=O)(=O)C1=CC=CC=C1	7.8	5.51
COC1=CC=NC(CSC2=NC3=CC=CC=C3N2)=C1	5.3	5.69
CC1=CC(CN2CC3=CC=CC=C3C[C@H]2C(=O)NC2=CC=C(Cl)C=C2Cl)=CC=C1OCC(O)=O	6.2	5.72
NC1=NC2(CCN(CC2)C(=O)C2=CC=C(C=C2)C#N)NC2=C(F)C=CC(F)=C12	8.15	5.75
NC1=NC2(CCN(CC2)C(=O)C2=CC=C(N=C2)C#N)NC2=C(F)C=CC(F)=C12	8.4	5.75
NC1=NC(NC2=CC=CC(F)=C12)C1=CC=CS1	8.73	5.84
NC1=NN=C(C(N)=N1)C1=CC=CC(Cl)=C1Cl	5.5	5.89
C[C@H]1CN(CC2=CC(Cl)=CC=C2OCC(O)=O)CCN1C(=O)CC1=CC=CC=C1	7	5.94
NC1=NC(=NC(N)=C1CC1=CC=C(Cl)C=C1Cl)C1=CC=CC=N1	5.58	5.99
CCC1=NC2=CC(O)=CC=C2C(OC2=CC=C(\C=C\C(O)=O)C=C2)=C1C1=CC=CC=C1	5.51	6
NC1=CC(=CC=N1)C1=CC(=CC=C1OC1=CC(F)=C(C=C1Cl)S(=O)(=O)NC1=NC=NS1)C(F)(F)F	6.4	6.02
NC1=NC(NC2=CC=CC(F)=C12)C1=CC=C(F)C=C1	9	6.06
CCOC1=NC=C(C)C2=C1[C@H](C1=CC=C(C=C1OC)C#N)C(C(N)=O)=C(C)N2	4.68	6.06
O=S(=O)(N1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1	5.6	6.08
NC1=NC2=CC=CC=C2C=C1	7.2	6.16
COC1=C(C)C2=C(C(=O)OC2)C(O)=C1CC=C(C)CCC(=O)OCCN1CCOCC1	6.06	6.19
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=CC(Cl)=CC=C3N12	6.11	6.19
OC(=O)COC1=CC=C(Cl)C=C1CN1CCCN(CC1)S(=O)(=O)CC1=CC=CC=C1	8.3	6.2
ClC1=CC=C(C=C1)C(=O)CN1C2=NCCN2C2=CC=CC=C12	9.1	6.28
NC1=NC2=CC=CC=C2SC2=CC=CC=C12	7.2	6.34
CCOC(=O)N1CCC2(CC1)NC1=CC=CC(F)=C1C(N)=N2	9.1	6.37
NC1=NC2(CCN(CC2)C(=O)C2=CC=C(C=C2)C#N)NC2=CC=CC(F)=C12	9	6.37
NC1=NC(=CC2=CC=CC=C12)C1=CC=CC=C1	6.9	6.48
CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O	7.91	6.48
CCCC1=C2OC(=CC(=O)C2=CC2=C(NC)C=C(N=C12)C(O)=O)C(O)=O	8.8	6.52
CCOC(=O)N1CCC(CC1)NC1=CC=CC=N1	6.6	6.61
CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=CC=CC=C3N=C2C=C1NC1=CC=C(Cl)C=C1	8.8	6.63
C[C@H]1CN=C(N)C2=C(O1)C=CS2	11	6.71
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1	8.14	6.72
CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1	8.1	6.72
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=CC=CC=C12)C(C)(C)C	6.41	6.78
O=C(N1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1	6.2	6.87
CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1	7.39	6.99
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1	7.55	7.01
CCOC(=O)N1CCC2(CC1)NC1=C(SC=C1)C(N)=N2	10.47	7.04
CC1=CC(N)=NC(CCNC(=O)C2=CC=C(C=C2)C#N)=C1	7.1	7.07
NC1=NC=CC2=CC=CC=C12	7.6	7.12
CCOC(=O)N1CCC2(CC1)NC1=CC=CC(Cl)=C1C(N)=N2	9	7.13
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC	7.13	7.16
OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C1=CC=CC=C1	8	7.17
OC1=C(C(Cl)=CC=C1NC(=O)NC1=CC=CC(F)=C1Cl)S(=O)(=O)N1CCNCC1	8.5	7.18
CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=CC=CN=C23)CC1	7.88	7.2
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O	7.52	7.22
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O	7.7	7.23
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	7.73	7.34
CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12	7.64	7.35
CC1=CC=NC(NCC2=C(O)C=CC3=CC=CC=C23)=C1	6.6	7.37
COC1=CC=C(CNC2=CC(C)=CC=N2)C(O)=C1	6.8	7.37
CC1=CC=NC(NCC2=CC=CC=C2O)=C1	6.8	7.37
COC1=CC=CC=C1CNC1=CC(C)=CC=N1	7.1	7.38
CC1=CC=NC(NCC2=CC=CC=C2)=C1	7	7.38
CCC1=NC=CN1	7.8	7.39
OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	7.95	7.42
CCN(CC)C(C)C(=O)C1=CC=CC=C1	8.8	7.44
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1	7.52	7.49
NC1=NC(NC2=CC=CC=C12)C1=CC=CO1	9.13	7.5
CC1=NC=CN1	7.8	7.52
COC1=CC=CC(=C1)C(=O)NCCN1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	7.4	7.53
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1	7.61	7.62
CC(C)N1CCN(CC2=CN=C(O2)C2=CC(=CC3=NNC=C23)C2=C3C=CNC3=CC=C2)CC1	8.26	7.82
COC1=CC2=NC(=NC(NCCN3CCOCC3)=C2C=C1OC)C1=CC=C(C=C1)N1CCN(C)CC1	7.93	7.82
OC(C1=CC=C(C(F)=C1)C1=CC=C(CN2CCN(CC3=CC=NC=C3)CC2)C=C1)(C(F)(F)F)C(F)(F)F	6.45	7.83
CCOC(=O)N1CCC(CC1)NC1=CC(OC)=CC=N1	7.2	7.97
COC1=CC=NC(NC2CCN(CC2)C(=O)C2=CC=C(C=C2)C#N)=C1	7.1	7.97
COC1=CC=NC(NC2CCN(CC2)C(=O)C2=CC=C(Cl)C=C2)=C1	7.2	7.97
COC1=CC=NC(NC2CCN(CC2)C(=O)C2=CC=CC=C2)=C1	6.85	7.97
NC1=NC(NC2=CC=CC=C12)C1=CC=CC=C1	9.83	8.03
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1	8.75	8.05
CC1=CC(CN(CC(=O)NC2=CC=C(Cl)C=C2Cl)C2CCCCC2)=CC=C1OCC(O)=O	6.7	8.05
C(SC1=NN=C(O1)[C@@H]1CCCN1)C1=CC=CC=C1	7.03	8.09
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1	7.26	8.1
O[C@H](CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	7.7	8.11
CN1CCC(CC1)=C1C2=C(SC=C2)C(O)=CC2=CC=CC=C12	9	8.11
NC1=NC2=CC=CC=C2N1	7.2	8.11
O[C@H](CNC(=O)C1=CNC(=O)C2=CC=CC=C12)CN1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	7.7	8.11
CN1C=C(C(=O)NC[C@@H](O)CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)C(=CC1=O)C(F)(F)F	7.8	8.11
COC1=CC=C(OC)C(=C1)C(O)CNC(=O)CN	7.59	8.14
CC1=CC(Cl)=CC=C1OC1CCN(C[C@H](O)CNC(=O)C2=CNC(=O)C=C2C(F)(F)F)CC1	7.5	8.16
COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	8.08	8.18
CC1=CC=NC(N)=C1N	7.2	8.19
CC(NC(C)(C)C)C(=O)C1=CC=CC(Cl)=C1	8.4	8.22
ClC1=CC=C(OC2CCN(CC2)C2CCN(CC2)S(=O)(=O)NC(=O)C2=CC=CC=C2)C=C1Cl	8.1	8.29
ClC1=CC=C(CN2CC3CNCC(C2)O3)C=C1C(=O)NCC12CC3CC(CC(C3)C1)C2	10	8.29
CN(C)CCN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC1=CSC(N)=N1)C2=O)C(O)=O	8.18	8.34
CC1=CC(C)=NC(N)=C1	7.7	8.35
CC1=CC=C(C=C1NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CC2CNCC(C1)O2	7.18	8.39
CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)C#N	7.3	8.45
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1	7.14	8.47
COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1NC(=O)\C=C\CN1CCCCC1	9.36	8.55
COC1=CC=C2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3OC1=C24	8.21	8.58
CN(C)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C	7.5	8.65
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1	8.76	8.68
COC1=CC=C(COC2=NC(Br)=CN=C2NS(=O)(=O)C2=CC=C(C)C=C2)C=C1OCCN(C)C	8.8	8.7
ClC1=C(N=CC=C1C(=O)NCC12CC3CC(CC(C3)C1)C2)N1CCNCC1	8.7	8.72
COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1	9.62	8.73
CC1=C(CCN2CCC(CC2)C2=NOC3=CC(F)=CC=C23)C(=O)N2CCCCC2=N1	8.49	8.76
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	8.57	8.77
ClC1=CN=C(C=C1C(=O)NCC12CC3CC(CC(C3)C1)C2)N1CCNCC1	8.5	8.77
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	7.5	8.77
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12	8.87	8.78
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1	9.18	8.82
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)OC1=CC=C(Cl)C(C)=C1Cl	8.7	8.82
ClC1=CC=C(C=C1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	8.2	8.84
FC1=CC=C(C=C1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	8.45	8.84
CN(C)C1=CC=CC=C1S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	8.6	8.84
ClC1=CC=C(OC2CCN(CC2)C2CCN(CC2)C(=O)NS(=O)(=O)C2=CC=CC=C2)C=C1Cl	8.1	8.84
COC1=CC=C(C=C1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	8.3	8.84
OC(=O)COC1=CC=CC(=C1)C(=O)N1CCC(CC1)N1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	8.2	8.85
NCC(OC1=CC(Cl)=CC=C1Cl)C1=CC=CC=C1	8.5	8.85
OC(=O)C1=CC=CC(=C1)C(=O)N1CCC(CC1)N1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1	8.6	8.86
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O	8.94	8.88
ClC1=CC=C(CNC2=NC(=NC3=NC=CC=C23)N2CCN(CC2)C(=O)[C@H]2CCCCN2)C(Cl)=C1	9	8.89
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1	9.64	8.91
NCC1=CC=CC=C1CC(=O)N[C@H]1[C@H]2SCC(CSC3=NN=NN3CC(O)=O)=C(N2C1=O)C(O)=O	8.88	8.93
CN(C)CCNC1=CC(=NC2=CC=CC=C12)C1=CC=C(C=C1)N1CCN(C)CC1	8.94	8.94
CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1	8.4	8.96
CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1	7.26	8.99
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	7.53	9.01
CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	8.8	9.02
CCN(CC)CCNC(=O)C1=CC=C(NC(C)=O)C=C1	9.14	9.04
CCN(CC)CCNC(=O)C1=CC=C(N)C=C1	9.29	9.04
OC(=O)C(N1CCC(CC1)N1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1)C1=CC=CC=C1	9.1	9.14
CC(C)N1CCC[C@H](CN2C(C)=NC3=CC=C(C=C3C2=O)C2=CC=C(Cl)C=C2)C1	10.09	9.15
CC(C)N1CCC[C@H](CN2C(=O)C3=CC(=CC=C3N=C2C(C)C)C2=CC=C(F)C=C2)C1	9.91	9.15
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12	9.17	9.2
FC1=CC(OC2=CC=C(Cl)C=C2C2=CC=NN2C2CNC2)=C(F)C=C1S(=O)(=O)NC1=NC=NS1	10.13	9.21
ClC1=CC=C(CN2CCNCC2)C=C1C(=O)NCC12CC3CC(CC(C3)C1)C2	8.85	9.21
CN(C)C1CCC2=C(C1)C=CC(O)=C2O	10.5	9.26
CCN(CC)CCNC(=O)C1=CC=C(NS(C)(=O)=O)C=C1	9.35	9.29
CC(C)C1=NN=C(C)N1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1	9.66	9.35
CC(N)COC1=C(C)C=CC=C1C	9.13	9.37
NCC1CC2=C1C=CC(O)=C2O	8.5	9.37
CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1	9.14	9.41
CON=C1CN(CC1CN)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O	8.6	9.41
CN(C)S(=O)(=O)C1=CC=C(CC(=O)N(C)C2CCN(CCC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1	8.1	9.42
NC1=NC2=C3C(N1)=CC=CC3=CC=C2	7.6	9.45
CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	9.35	9.47
NC1CCC2=CC(O)=C(O)C=C2C1	10.5	9.48
NC1CCC2=C(C1)C=CC(O)=C2O	10.5	9.5
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1C[C@@H]2CCCN[C@@H]2C1)C1CC1	9.51	9.51
OC(=O)COC1=CC=CC(=C1)N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	9.3	9.57
OC(=O)C1=CC=CC=C1N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	8.9	9.57
OC(=O)CC1=CC=CC(=C1)N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	8.9	9.58
OC(=O)C1=CC=CC(=C1)N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	8.7	9.58
OC(=O)C1=CC=C(C=C1)N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	8.85	9.58
OC(=O)C(N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1)C1=CC=CC=C1	9.6	9.58
OC(=O)[C@H](CC1=CC=C(C=C1)C#N)N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	8.9	9.61
OC(=O)[C@@H](CC1=CC=CC=C1)N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	9.3	9.63
OC(=O)[C@H](CC1=CC=CC=C1)N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	9.25	9.63
CC1=CC=CC=C1C[C@H](N1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1)C(O)=O	9.2	9.64
CCCC(=O)NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(C)=O	9.45	9.65
OC(=O)C1=CC=CC(CN2CCC(CN3CCC(CC3)OC3=CC=C(Cl)C(Cl)=C3)CC2)=C1	9.6	9.65
CC(C)NCC(O)COC1=CC=CC=C1OCC=C	9.69	9.67
CC(C)NCC(O)COC1=C2C=CNC2=CC=C1	9.62	9.67
CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1	9.87	9.67
CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1	9.53	9.67
COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC=C(OC)C(OC)=C2)C=C1OC	8.6	9.68
CC1=CC(=NN1C[C@H](O)CN)C1=CC=C(Cl)C(=C1)C(=O)NCC1(O)CCCCCC1	8.6	9.69
NCCC1=CC=C(C=C1)[N+]([O-])=O	9.4	9.69
NCC[C@@H](OC1=NC(=CC=C1C#N)C(F)(F)F)C1=CC=NO1	9.5	9.72
NCC[C@@H](OC1=CC(Cl)=C(F)C=C1C#N)C1=CC=CC=C1	9.6	9.72
NCC[C@@H](OC1=CC(Cl)=CC=C1C#N)C1=CC=CC=C1	10.3	9.72
OC(=O)C1=CC=CC=C1CN1CCC(CN2CCC(CC2)OC2=CC=C(Cl)C(Cl)=C2)CC1	9.6	9.72
ClC1=CC=C2C(CCC3=CC=CN=C3C2=C2CCNCC2)=C1	10	9.73
NCCC1=CC=C(O)C(O)=C1F	8	9.75
CN(C)CCC=C1C2=CC=CC=C2COC2=CC=CC=C12	8.5	9.76
NCCC1=CC=C(Cl)C=C1	10.1	9.78
CNCC[C@@H](OC1=CC(OC)=CC=C1C#N)C1=CC=CC=C1	10.2	9.8
CNCC[C@@H](OC1=CC(Cl)=CC=C1C#N)C1=CC=CC=C1	9.9	9.8
CNCC[C@@H](OC1=CC(=CC=C1C#N)C(F)(F)F)C1=CC=CC=C1	10.4	9.8
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	9.9	9.8
NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O	9.1	9.8
ClC1=CN=C(OC2CCNCC2)C=C1C(=O)NCC12CC3CC(CC(C3)C1)C2	9.1	9.82
ClC1=CC=C(OC2CCNCC2)C=C1C(=O)NCC12CC3CC(CC(C3)C1)C2	9	9.82
OCCCNCCCOC1=CC=C(Cl)C(=C1)C(=O)NCC12CC3CC(CC(C3)C1)C2	9.5	9.83
NCCC1=C2C=CC(=O)NC2=C(O)C=C1	7.7	9.9
CC1=CC=C(C#N)C(S[C@H](CCN)C2=CC=CC=C2)=N1	9.8	10.01
NCC[C@@H](SC1=CC(Cl)=CC=C1C#N)C1=CC=CC=C1	9.7	10.01
CCC(CCNC)OC1=CC(Cl)=CC=C1C#N	10.1	10.1
NC(=O)C([C@@H]1CCN(CCC2=CC=C3OCCC3=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1	8.3	10.11
C1CN=C(N1)C1CCCC2=CC=CC=C12	10.6	10.17
C(C1=NCCN1)C1=C2C=CC=CC2=CC=C1	10.3	10.19
NCC1CCC(CC1)C(O)=O	10.02	10.22
C(C1=NCCN1)C1=CC=CC=C1	10.7	10.25
CNCCC1=CC=C(O)C(O)=C1	10.9	10.29
CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C	10.6	10.29
CCCN(CCC)CCC1=CC=C(O)C2=C1CC(=O)N2	10.2	10.34
ClC1=CC=C(CC2CCNCC2)C=C1C(=O)NCC12CC3CC(CC(C3)C1)C2	10.1	10.35
CCCN(CCC)CCC1=CC=C(O)C(NC(C)=O)=C1	10.8	10.39
CC12CC3CC(C)(C1)CC(N)(C3)C2	10.66	10.7
NC(=N)SCCC1=CC(CCSC(N)=N)=CC=C1	11	10.89
CCCN(CCC)C1CCC2=C(O)C=CC=C2C1	10.85	11.02

CLI Parameters

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

Example: cxcalc pka -i 0 -a 0 -b 1 --considertautomerization 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: pKa prediction

Table of contents

Experimental vs predicted pKa

Distribution of experimental pKa 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