ALLICIN

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Synonyms
Status
Molecule Category Free-form
UNII 3C39BY17Y6
EPA CompTox DTXSID6043707

Structure

InChI Key JDLKFOPOAOFWQN-UHFFFAOYSA-N
Smiles C=CCS[S+]([O-])CC=C
InChI
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10OS2
Molecular Weight 162.28
AlogP 1.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 500 - - -
Ion channel Ligand-gated ion channel Epithelial sodium channel
- - - - 77
Unclassified protein
- 11 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11-500 - - 77
Plasmodium berghei
- - - - 37

Cross References

Resources Reference
ChEBI 28411
ChEMBL CHEMBL359965
DrugBank DB11780
FDA SRS 3C39BY17Y6
Human Metabolome Database HMDB0033963
Guide to Pharmacology 2419
KEGG C07600
PubChem 65036
SureChEMBL SCHEMBL2920
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