10967/135 - QDB Compounds

QsarDB Repository

Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

ID:395
Name:Atratone
Description:
Labels:Validation
CAS:1610-17-9
InChi Code:InChI=1/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.6

experimental value

2.19

Eq1: Best externally predictive model (Validation set)

2.3

Eq2: Full model, including all data (Training set)

2.47

Tab2-9: Correlation with logKow (Validation set)

1.98

Tab2-10: Correlation with logSw (Validation set)

2.47

Tab2-11: logKow and aromaticity (Validation set)

2.01

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources