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:324
Name:(5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Description:
Labels:Training
CAS:131983-72-7
InChi Code:InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9-

Properties

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

ValueSource or prediction
5.5

experimental value

5.289

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

5.267

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

5.405

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

5.32

Tab2.4: CONSENSUS model (Training set)