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: | t102 | |
|---|---|---|
| Name: | Testosterone | |
| Description: | ||
| Labels: | ||
| CAS: | 58-22-0 | |
| InChi Code: | InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.2 |
experimental value |
| -4.273 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.007 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.888 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |