10967/182 - QDB Compounds

QsarDB Repository

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

ValueSource 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)

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