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: | t60 | |
|---|---|---|
| Name: | Glibenclamide | |
| Description: | ||
| Labels: | ||
| CAS: | 10238-21-8 | |
| InChi Code: | InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.41 |
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 |
| -5.29 |
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 |
|---|---|
| -6.52 |
experimental value |
| -5.34 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -6.441 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.69 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |