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: | t263 | |
|---|---|---|
| Name: | trimazosin | |
| Description: | ||
| Labels: | ||
| CAS: | 35795-16-5 | |
| InChi Code: | InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.64 |
Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. https://doi.org/https://doi.org/10.1021/ci049909h |
| -3.637 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.766 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.746 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |