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: | t15 | |
|---|---|---|
| Name: | Propranolol | |
| Description: | ||
| Labels: | ||
| CAS: | 525-66-6 | |
| InChi Code: | InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.49 |
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 |
| -3.277 |
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 |
|---|---|
| -3.62 |
experimental value |
| -3.237 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.806 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.44 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |