Ligand id: 2419

Name: allicin

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 61.58
Molecular weight 162.02
XLogP 0.24
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Bautista DM, Movahed P, Hinman A, Axelsson HE, Sterner O, Högestätt ED, Julius D, Jordt SE, Zygmunt PM. (2005)
Pungent products from garlic activate the sensory ion channel TRPA1.
Proc. Natl. Acad. Sci. U.S.A., 102 (34): 12248-52. [PMID:16103371]
2. Macpherson LJ, Geierstanger BH, Viswanath V, Bandell M, Eid SR, Hwang S, Patapoutian A. (2005)
The pungency of garlic: activation of TRPA1 and TRPV1 in response to allicin.
Curr. Biol., 15 (10): 929-34. [PMID:15916949]