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: | t63 | |
|---|---|---|
| Name: | Verapamil | |
| Description: | ||
| Labels: | ||
| CAS: | 52-53-9 | |
| InChi Code: | InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.07 |
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 |
| -6.158 |
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 |
|---|---|
| -4.28 |
experimental value |
| -5.747 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -5.373 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.759 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |