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: | v116 | |
|---|---|---|
| Name: | Fentiazac | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.84 |
Bergström, C. A. S.; Avdeef, A. Perspectives in solubility measurement and interpretation. ADMET DMPK 2019, 7, 88–105. https://doi.org/https://doi.org/10.5599/admet.686 |
| -5.233 |
M2: Model with RDKit descriptors from training set 2 (Validation set) |
| -5.205 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set) |