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: | t103 | |
|---|---|---|
| Name: | Norethisterone | |
| Description: | ||
| Labels: | ||
| CAS: | 68-22-4 | |
| InChi Code: | InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.63 |
experimental value |
| -3.945 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.991 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.007 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |