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:3-OHBbFR
Name:3-hydroxybenzo[b]fluoranthene
Description:
Labels:
CAS:
InChi Code:InChI=1S/C20H12O/c21-18-10-9-16-13-6-2-1-5-12(13)11-17-14-7-3-4-8-15(14)20(18)19(16)17/h1-11,21H

Properties

logRBA: Relative binding affinity to hERa i

ValueSource or prediction
-0.824

experimental value

-0.851

PLS: Model for polycyclic aromatic hydrocarbons (Training set)