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: | t101 | |
|---|---|---|
| Name: | deoxycorticosterone | |
| Description: | ||
| Labels: | ||
| CAS: | 64-85-7 | |
| InChi Code: | InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.45 |
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 |
| -4.401 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.208 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.024 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |