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:114
Name:1-hexanol
Description:
Labels:Validation
CAS:111-27-3
InChi Code:InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-1.49

experimental value

-1.988

Eq1: Full model (Training set)

-2.036

Eq2: Split model (Validation set)

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