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:	392
	Name:	2-amino-4,6-dimethoxypyrimidine
	Description:
	Labels:	Training
	CAS:	36315-01-2
	InChi Code:	InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)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
3.11	experimental value
3.518	Tab2.1: Model with descriptors from DRAGON (Training set)
3.456	Tab2.2: Model with descriptors from PaDEL (Training set)
3.493	Tab2.3: Model from QSPR-THESAURUS (Training set)
3.489	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID1074620	US EPA CompTox Dashboard