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: | 390 | |
|---|---|---|
| Name: | 2-Amino-4,6-dimethylpyrimidine | |
| Description: | in publication SI: 7767-15-7 - not a valid CAS number (SciFinder) | |
| Labels: | Training | |
| CAS: | 767-15-7 | |
| InChi Code: | InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) |
Properties
pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i
| Value | Source or prediction |
|---|---|
| 3.09 |
experimental value |
| 3.636 |
Tab2.1: Model with descriptors from DRAGON (Training set) |
| 3.573 |
Tab2.2: Model with descriptors from PaDEL (Training set) |
| 3.874 |
Tab2.3: Model from QSPR-THESAURUS (Training set) |
| 3.694 |
Tab2.4: CONSENSUS model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8052510 | US EPA CompTox Dashboard |