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: | t69 | |
|---|---|---|
| Name: | Furosemide | |
| Description: | ||
| Labels: | ||
| CAS: | 54-31-9 | |
| InChi Code: | InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.18 |
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 |
| -3.713 |
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 |
|---|---|
| -4.37 |
experimental value |
| -4.003 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.811 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.842 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |