Ligand Id: 2419
Ligand name allicin

2D Structure
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

Summary Biological activity References Structure Similar ligands
Classification
Compound class Natural product or derivative
IUPAC Name
3-prop-2-enylsulfinylsulfanylprop-1-ene
Database Links
BindingDB Ligand 50240948
CAS Registry No. 539-86-6 (source: ChEBI)
ChEBI CHEBI:28411
ChEMBL Ligand 409764
PubChem CID 65036
Search on ChemSpider JDLKFOPOAOFWQN-UHFFFAOYSA-N
Wikipedia Allicin
ZINC ZINC01530846, ZINC04097409
iPHACE S4JAJQ8W

Please note: some links may refer to related isomers. For more details please contact: curators@iuphar-db.org

Comments
From garlic