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: | t147 | |
|---|---|---|
| Name: | Fendiline | |
| Description: | ||
| Labels: | ||
| CAS: | 13042-18-7 | |
| InChi Code: | InChI=1/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4 |
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 |
| -5.28 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -5.048 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.304 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |