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: | t205 | |
|---|---|---|
| Name: | Propafenone | |
| Description: | ||
| Labels: | ||
| CAS: | 54063-53-5 | |
| InChi Code: | InChI=1/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.2 |
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 |
| -4.085 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.939 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.973 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |