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: | t67 | |
|---|---|---|
| Name: | Bendroflumethiazide | |
| Description: | ||
| Labels: | ||
| CAS: | 73-48-3 | |
| InChi Code: | InChI=1/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.19 |
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 |
| -4.491 |
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 |
|---|---|
| -4.315 |
experimental value |
| -3.706 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.681 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.293 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |