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: | t145 | |
|---|---|---|
| Name: | trimipramine | |
| Description: | ||
| Labels: | ||
| CAS: | 739-71-9 | |
| InChi Code: | InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.54 |
experimental value |
| -3.966 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.419 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.442 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |