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: | v111 | |
|---|---|---|
| Name: | Didanosine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.24 |
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 |
| -1.726 |
M2: Model with RDKit descriptors from training set 2 (Validation set) |
| -1.242 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set) |