General
Preferred name
ALLYL ISOTHIOCYANATE
Synonyms
ALLYLISOTHIOCYANATE ()
FEMA NO. 2034 ()
Mustard Oil ()
Allyl isothiocyanate, stabilized ()
NSC-5572 ()
Oil,mustard ()
Oil, mustard ()
P&D ID
PD000195
CAS
57-06-7
8007-40-7
107231-30-1
Tags
covalent binder
drug candidate
natural product
available
Drug Status
investigational
Max Phase
Phase 1
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
Allyl isothiocyanate is a spicy component of wasabi. It acts as a transient receptor potential (TRP) cation channel activator.
(GtoPdb)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
1
Organisms
1
Compound Sets
7
ChEMBL Drugs
Concise Guide to Pharmacology 2023/24
CovalentInDB
Drug Repurposing Hub
EU-OPENSCREEN Bioactive Compound Library
Guide to Pharmacology
The Spectrum Collection
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
38
Molecular Weight
99.01
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
0
Rotatable Bonds
2
Ring Count
0
Aromatic Ring Count
0
cLogP
1.28
TPSA
12.36
Fraction CSP3
0.25
Chiral centers
0.0
Largest ring
0.0
QED
0.29
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
TRPA1
MOA
TRPV agonist
Source data
