bisphenol A

Ligand id: 7865

Name: bisphenol A

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 40.46
Molecular weight 228.12
XLogP 4.94
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Lee HJ, Chattopadhyay S, Gong EY, Ahn RS, Lee K. (2003)
Antiandrogenic effects of bisphenol A and nonylphenol on the function of androgen receptor.
Toxicol. Sci., 75 (1): 40-6. [PMID:12805653]
2. Maruyama K, Nakamura M, Tomoshige S, Sugita K, Makishima M, Hashimoto Y, Ishikawa M. (2013)
Structure-activity relationships of bisphenol A analogs at estrogen receptors (ERs): discovery of an ERα-selective antagonist.
Bioorg. Med. Chem. Lett., 23 (14): 4031-6. [PMID:23768907]
3. Yiu KW, Lee CK, Kwok KC, Cheung NH. (2014)
Measuring the kinetics of the binding of xenoestrogens and estrogen receptor alpha by fluorescence polarization.
Environ. Sci. Technol., 48 (19): 11591-9. [PMID:25180905]
4. Zhuang S, Zhang C, Liu W. (2014)
Atomic Insights into Distinct Hormonal Activities of Bisphenol A Analogues toward PPARγ and ERα Receptors.
Chem. Res. Toxicol., 27 (10): 1769-79. [PMID:25233466]