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:88
Name:2-propen-1-ol
Description:
Labels:Training
CAS:107-18-6
InChi Code:InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.89

experimental value

-1.735

Eq1: Full model (Training set)

-1.768

Eq2: Split model (Training set)

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