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: | t262 | |
|---|---|---|
| Name: | cefroxanide | |
| Description: | ||
| Labels: | ||
| CAS: | 51762-05-1 | |
| InChi Code: | InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.89 |
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 |
| -2.329 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.027 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.024 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |