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: | t87 | |
|---|---|---|
| Name: | Progesterone | |
| Description: | ||
| Labels: | ||
| CAS: | 57-83-0 | |
| InChi Code: | InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.42 |
experimental value |
| -4.937 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.477 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.378 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |