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: | t61 | |
|---|---|---|
| Name: | Carvedilol | |
| Description: | ||
| Labels: | ||
| CAS: | 72956-09-3 | |
| InChi Code: | InChI=1/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.46 |
Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. http://dx.doi.org/http://doi.org/10.5599/admet.698 |
| -5.308 |
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 |
|---|---|
| -4.96 |
experimental value |
| -4.792 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -5.176 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.092 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |