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: | t243 | |
|---|---|---|
| Name: | azathioprine | |
| Description: | ||
| Labels: | ||
| CAS: | 446-86-6 | |
| InChi Code: | InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.21 |
Llinàs, A.; Glen, R. C.; Goodman, J. M. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?. J. Chem. Inf. Model. 2008, 48, 1289–1303. https://doi.org/https://doi.org/10.1021/ci800058v |
| -3.25 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.647 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.812 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |