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: | t46 | |
|---|---|---|
| Name: | Amitriptyline | |
| Description: | ||
| Labels: | ||
| CAS: | 50-48-6 | |
| InChi Code: | InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.55 |
Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. https://doi.org/http://doi.org/10.5599/admet.698 |
| -5.008 |
M1: Model with Dragon descriptors from training set 1 (Training set) |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.605 |
experimental value |
| -3.953 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.692 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.551 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |