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:93
Name:4-methyl-2-pentanone
Description:
Labels:Validation
CAS:108-10-1
InChi Code:InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-1.39

experimental value

-1.435

Eq1: Full model (Training set)

-1.493

Eq2: Split model (Validation set)

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