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: | t329 | |
|---|---|---|
| Name: | Trihexyphenidyl | |
| Description: | ||
| Labels: | ||
| CAS: | 144-11-6 | |
| InChi Code: | InChI=1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.2 |
experimental value |
| -4.426 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.815 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.037 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |