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: | t340 | |
|---|---|---|
| Name: | flupenthixol | |
| Description: | ||
| Labels: | ||
| CAS: | 2709-56-0 | |
| InChi Code: | InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.02 |
Sköld, C.; Winiwarter, S.; Wernevik, J. a. B., F.; Engström, L.; Allen, R.; Box, K.; Comer, J.; Mole, J.; Hallberg, A.; Lennernäs, H.; Lundstedt, T. a. U., A.-L.; Karlén, A. Presentation of a structurally diverse and commercially available drug data set for correlation and benchmarking studies. J. Med. Chem. 2006, 49, 6660–6671. https://doi.org/https://doi.org/10.1021/jm0506219 |
| -4.71 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.605 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.93 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |