10967/181 - QDB Compounds

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Compound

ID:149
Name:1,2,3-trimethylbenzene
Description:
Labels:Validation
CAS:526-73-8
InChi Code:InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
0.88

experimental value

-0.149

Eq1: Full model (Training set)

-0.114

Eq2: Split model (Validation set)

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