10967/187 - QDB Compounds

QsarDB Repository

Li, F.; Wu, H.; Li, L.; Li, X.; Zhao, J.; Peijnenburg, W. J. G. M. Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor. Ecotoxicology and Environmental Safety 2012, 80, 273 - 279.

Compound

ID:5-OHBaA
Name:5-hydroxybenzo[a]anthracene
Description:
Labels:
CAS:
InChi Code:InChI=1S/C18H12O/c19-18-11-14-9-12-5-1-2-6-13(12)10-17(14)15-7-3-4-8-16(15)18/h1-11,19H

Properties

logRBA: Relative binding affinity to hERa i

ValueSource or prediction
-1.237

experimental value

-1.217

PLS: Model for polycyclic aromatic hydrocarbons (Validation set)