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: | v13 | |
|---|---|---|
| Name: | Carbamazepine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.33 |
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. http://dx.doi.org/https://doi.org/10.1021/jm0506219 |
| -4.005 |
M2: Model with RDKit descriptors from training set 2 (Validation set) |
| -4.059 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set) |