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: | t28 | |
|---|---|---|
| Name: | Glimepiride | |
| Description: | ||
| Labels: | ||
| CAS: | 93479-97-1 | |
| InChi Code: | InChI=1/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.44 |
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 |
| -4.932 |
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 |
|---|---|
| -6.83 |
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 |
| -5.042 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -6.011 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.328 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |