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: | t268 | |
|---|---|---|
| Name: | Astemizole | |
| Description: | ||
| Labels: | ||
| CAS: | 68844-77-9 | |
| InChi Code: | InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -7.18 |
Wassvik, C. M.; Holmén, A. G.; Bergström, C. A. S.; Zamora, I.; Artursson, P. Contribution of solid-state properties to the aqueous solubility of drugs. Eur. J. Pharm. Sci. 2006, 29, 294–305. https://doi.org/https://doi.org/10.1016/j.ejps.2006.05.013 |
| -5.607 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -5.735 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -6.057 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |