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: | sc57 | |
|---|---|---|
| Name: | Ketoconazole | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.47 |
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 |
| -4.789 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -4.789 |
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 |
|---|---|
| -5.47 |
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 |
| -5.078 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -5.078 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.039 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -4.039 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.636 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.636 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |