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: | t304 | |
|---|---|---|
| Name: | Hydralazine | |
| Description: | ||
| Labels: | ||
| CAS: | 86-54-4 | |
| InChi Code: | InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.6 |
Bergström, C. A. S.; Luthman, K.; Artursson, P. Accuracy of calculated pH-dependent aqueous drug solubility. Eur. J. Pharm. Sci. 2004, 22, 387–398. https://doi.org/10.1016/j.ejps.2004.04.006 |
| -2.197 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.62 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.462 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |