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: | v117 | |
|---|---|---|
| Name: | Iopanoic Acid | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.49 |
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 |
| -4.584 |
M2: Model with RDKit descriptors from training set 2 (Validation set) |
| -6.164 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set) |