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: | t256 | |
|---|---|---|
| Name: | clozapine | |
| Description: | ||
| Labels: | ||
| CAS: | 5786-21-0 | |
| InChi Code: | InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.24 |
experimental value |
| -4.033 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.518 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.03 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |