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: | t129 | |
|---|---|---|
| Name: | SKF105657 | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -8.76 |
experimental value |
| -5.794 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -5.268 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.277 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |