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: | t328 | |
|---|---|---|
| Name: | Procyclidine | |
| Description: | ||
| Labels: | ||
| CAS: | 77-37-2 | |
| InChi Code: | InChI=1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.7 |
Bergström, C. A. S.; Luthman, K.; Artursson, P. Accuracy of calculated pH-dependent aqueous drug solubility. Eur. J. Pharm. Sci. 2004, 22, 387–398. http://dx.doi.org/10.1016/j.ejps.2004.04.006 |
| -4.095 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.551 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.713 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |