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: | t120 | |
|---|---|---|
| Name: | melengestrol acetate | |
| Description: | ||
| Labels: | ||
| CAS: | 2919-66-6 | |
| InChi Code: | InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.57 |
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 |
| -5.39 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.133 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.6 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |