Ligand id: 7691

Name: eluxadoline

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 164.63
Molecular weight 569.26
XLogP 5.36
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Breslin HJ, Diamond CJ, Kavash RW, Cai C, Dyatkin AB, Miskowski TA, Zhang SP, Wade PR, Hornby PJ, He W. (2012)
Identification of a dual δ OR antagonist/μ OR agonist as a potential therapeutic for diarrhea-predominant Irritable Bowel Syndrome (IBS-d).
Bioorg. Med. Chem. Lett., 22 (14): 4869-72. [PMID:22695132]
2. Trinkley KE, Nahata MC. (2014)
Medication management of irritable bowel syndrome.
Digestion, 89 (4): 253-67. [PMID:24992947]