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: | t65 | |
|---|---|---|
| Name: | Famotidine | |
| Description: | ||
| Labels: | ||
| CAS: | 76824-35-6 | |
| InChi Code: | InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.65 |
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 |
| -3.097 |
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 |
|---|---|
| -2.65 |
experimental value |
| -2.629 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.281 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.669 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |