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:138
Name:8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Description:
Labels:Training
CAS:41814-78-2
InChi Code:InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

Properties

pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i

ValueSource or prediction
4.36

experimental value

4.104

Tab2.1: Model with descriptors from DRAGON (Training set)

4.553

Tab2.2: Model with descriptors from PaDEL (Training set)

4.339

Tab2.3: Model from QSPR-THESAURUS (Training set)

4.332

Tab2.4: CONSENSUS model (Training set)