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: | t277 | |
|---|---|---|
| Name: | thioridazine | |
| Description: | ||
| Labels: | ||
| CAS: | 50-52-2 | |
| InChi Code: | InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.36 |
experimental value |
| -5.465 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -5.662 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.664 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |