Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.
Compound
| ID: | sc62 | |
|---|---|---|
| Name: | Nelfinavir | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.21 |
Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. https://doi.org/http://doi.org/10.5599/admet.766 |
| -6.081 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -6.081 |
M1: Model with Dragon descriptors from training set 1 (Test sets together) |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.21 |
Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. https://doi.org/http://doi.org/10.5599/admet.766 |
| -6.084 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -6.084 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.14 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -5.14 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.768 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -5.768 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |