Gramatica, P.; Cassani, S.; Roy, P. P.; Kovarich, S.; Yap, C. W.; Papa, E. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 2012, 31, 817–835.
Compound
| ID: | 377 | |
|---|---|---|
| Name: | N-(2,6-difluorophenyl)-8-fluoro-5-hydroxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide | |
| Description: | CAS from Scifinder (in publication SI: XXX014) | |
| Labels: | Training | |
| CAS: | 292085-54-2 | |
| InChi Code: | InChI=1S/C11H6F3N5O3S/c12-5-2-1-3-6(13)8(5)18-23(21,22)10-16-9-7(14)4-15-11(20)19(9)17-10/h1-4,18H,(H,15,20) |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 4.13 |
experimental value |
| 4.429 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 4.796 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 4.549 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 4.591 |
Tab2.4: CONSENSUS model (Training set) |