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

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Selectivity at mouse ion channels
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
TRPA1 Activator Activation 4.7 pEC50 - 1
pEC50 4.7 [1]
Voltage: Physiological
Selectivity at rat ion channels
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
TRPA1 Activator Activation 5.0 pEC50 - 2
pEC50 5.0 [2]
Voltage: -40.0 mV