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: | t16 | |
|---|---|---|
| Name: | Atenolol | |
| Description: | ||
| Labels: | ||
| CAS: | 29122-68-7 | |
| InChi Code: | InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.25 |
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 |
| -1.908 |
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 |
|---|---|
| -1.25 |
experimental value |
| -2.148 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.988 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.015 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |