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: | t10 | |
|---|---|---|
| Name: | Nadolol | |
| Description: | ||
| Labels: | ||
| CAS: | 42200-33-9 | |
| InChi Code: | InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.63 |
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 |
| -2.503 |
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 |
|---|---|
| -1.57 |
experimental value |
| -2.26 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.385 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.382 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |