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:30
Name:2-methyl-1-propanol
Description:
Labels:Validation
CAS:78-83-1
InChi Code:InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-2.48

experimental value

-1.979

Eq1: Full model (Training set)

-2.023

Eq2: Split model (Validation set)

Links to External Resources