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: | t248 | |
|---|---|---|
| Name: | Diazepam | |
| Description: | ||
| Labels: | ||
| CAS: | 439-14-5 | |
| InChi Code: | InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.75 |
experimental value |
| -3.58 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.02 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.882 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |