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

Properties

logRBA: Relative binding affinity to hERa i

ValueSource or prediction
-0.532

experimental value

-0.875

PLS: Model for polycyclic aromatic hydrocarbons (Training set)