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

Properties

logRBA: Relative binding affinity to hERa i

ValueSource or prediction
-0.863

experimental value

-1.136

PLS: Model for polycyclic aromatic hydrocarbons (Validation set)