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: | t106 | |
|---|---|---|
| Name: | pentazocin | |
| Description: | ||
| Labels: | ||
| CAS: | 359-83-1 | |
| InChi Code: | InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.8 |
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. http://dx.doi.org/https://doi.org/10.1021/ci049909h |
| -4.046 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.756 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.411 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |