allyl isothiocyanate

Ligand id: 2420

Name: allyl isothiocyanate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 44.45
Molecular weight 99.01
XLogP 1.72
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Bandell M, Story GM, Hwang SW, Viswanath V, Eid SR, Petrus MJ, Earley TJ, Patapoutian A. (2004)
Noxious cold ion channel TRPA1 is activated by pungent compounds and bradykinin.
Neuron41 (6): 849-57. [PMID:15046718]
2. Jordt SE, Bautista DM, Chuang HH, McKemy DD, Zygmunt PM, Högestätt ED, Meng ID, Julius D. (2004)
Mustard oils and cannabinoids excite sensory nerve fibres through the TRP channel ANKTM1.
Nature427 (6971): 260-5. [PMID:14712238]