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: | t261 | |
|---|---|---|
| Name: | Cocaine | |
| Description: | ||
| Labels: | ||
| CAS: | 50-36-2 | |
| InChi Code: | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.25 |
experimental value |
| -2.873 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.53 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.714 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |