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: | sc108 | |
|---|---|---|
| Name: | Clofazimine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24- |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -9.05 |
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 |
| -8.252 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -8.252 |
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 |
|---|---|
| -9.05 |
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 |
| -7.421 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -7.421 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -8.22 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -8.22 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -7.964 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -7.964 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |