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: | t59 | |
|---|---|---|
| Name: | Ranitidine | |
| Description: | ||
| Labels: | ||
| CAS: | 66357-35-5 | |
| InChi Code: | InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.5 |
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 |
| -2.53 |
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 |
|---|---|
| -2.5 |
experimental value |
| -2.987 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.391 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.302 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |