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: | t99 | |
|---|---|---|
| Name: | Cortisone | |
| Description: | ||
| Labels: | ||
| CAS: | 53-06-5 | |
| InChi Code: | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.27 |
experimental value |
| -3.572 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.247 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.268 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |