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:32
Name:2-butanone
Description:
Labels:Training
CAS:78-93-3
InChi Code:InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-2.28

experimental value

-1.409

Eq1: Full model (Training set)

-1.453

Eq2: Split model (Training set)

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