| Compound | Allicin |
| NPACT-Id | NPACT00229 |
| IUPAC | - |
| Synonyms | Diallyl thiosulfinate ;Diallyldisulfid-S-oxid ;Thio-2-propene-1-sulfinic acid S-allyl ester ;S-Allyl acrylo-1-sulphinothioate ;Allylthiosulphinic acid allyl ester |
| PubChem Id | 65036 |
| Class | Organic chemical |
| In-vitro anticancer activity | 3 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | CASP3 | CASP8 | CASP9 | PARP1 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | JDLKFOPOAOFWQN-UHFFFAOYSA-N |
| InChi | 1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 |
| SMILES | [S@@](=O)(SCC=C)CC=C |
|
SMART | [H]C([H])=C(/[H])C([H])([H])S[S@@](=O)C([H])([H])C([H])=C(/[H])[H] |
| CAS No. | 539-86-6 |
|
Structure
Download | 
|
| Cross Refrence in other databases |
| Super Natural | 000539866 |
| CTD | C006452 |
| HIT | C0323 |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, AKos Consulting & Solutions, Amadis Chemical, Ambinter, ChemFrog, Chemical Synthesis Database, ChemMol, FINETECH, IS Chemical
Technology, |
| Drug-Likeliness Filters | Lipinski's rule of five | Yes |
| Ghose filter | No |
| Veber filter | Yes |
| Muegge Filter | No |
| Similarity Search | Human metabolite database | FDA approved drugs |