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: | t127 | |
|---|---|---|
| Name: | deoxycorticosterone acetate | |
| Description: | ||
| Labels: | ||
| CAS: | 56-47-3 | |
| InChi Code: | InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.63 |
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. http://dx.doi.org/https://doi.org/10.1021/ci049909h |
| -4.987 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.519 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.449 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |