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: | t94 | |
|---|---|---|
| Name: | methyltestosterone acetate | |
| Description: | ||
| Labels: | ||
| CAS: | 7100-33-6 | |
| InChi Code: | InChI=1S/C22H32O3/c1-13-11-15-12-16(24)7-9-21(15,3)18-8-10-22(4)17(20(13)18)5-6-19(22)25-14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18+,19+,20+,21+,22+/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.28 |
Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. https://doi.org/https://doi.org/10.1021/ci049909h |
| -5.068 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.795 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.637 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |