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: | t25 | |
|---|---|---|
| Name: | Metronidazole | |
| Description: | ||
| Labels: | ||
| CAS: | 443-48-1 | |
| InChi Code: | InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.22 |
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 |
| -2.159 |
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 |
|---|---|
| -1.22 |
experimental value |
| -1.786 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -0.928 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.624 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |