Ajoene
Inhibitor information
- CovInDB Inhibitor
- CI000190
- Name
- Ajoene
- Molecular Formula
- C9H14OS3
- Molecular Weight
- 234.4
- Structure
-
- IUPAC Name
- (E)-1-(allyldisulfanyl)-3-allylsulfinyl-prop-1-ene
- InChI
- InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+
- InChI Key
- IXELFRRANAOWSF-FNORWQNLSA-N
- Canonical SMILES
- C=CCSS/C=C/CS(=O)CC=C
Calculated Properties
- Molecular Weight
-
234.4
Computed by RDKit
- logP
-
2.58
Computed by ALOGPS
- logS
-
-2.22
Computed by ALOGPS
- Heavy Atom Count
-
13
Computed by RDKit
- Ring Count
-
0
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
17.07 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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