10967/234 - QDB Compounds

QsarDB Repository

Garcia-Sosa, A. T.; Maran, U. Using combined docking, chemical fingerprints, and Bayesian classifiers for the androgen receptor binding activity of the CoMPARA data. Toxicological Sciences 2020.

Compound

ID:3319-31-1
Name:Tris(2-ethylhexyl) trimellitate
Description:
Labels:training
CAS:3319-31-1
InChi Code:InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3

Properties

bindingClass: Androgen Receptor Binding Class

ValueSource or prediction
0

experimental value
0.054043853

Proc.13: Procedure 13, Multivariate Logistic Regression (predicted Binding Class)