| IPAD-DB ID | D01252 |
| Name | Ajoene |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 1 4 O S 3 |
| Molecular Weight | 234.4 |
| IUPAC Name | (E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-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+ |
| InChIKey | IXELFRRANAOWSF-FNORWQNLSA-N |
| Canonical SMILES | C=CCSSC=CCS(=O)CC=C |
| PubChem CID | 5386591 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Acetylcholinesterase (AChE) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 234.4 |
| Hac(Computed by SwissADME) | 13 |
| Volume(Computed by ADMETlab 2.0) | 220.628 |
| Density(Computed by ADMETlab 2.0) | 1.061 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 3 |
| Flexibility(Computed by ADMETlab 2.0) | 2.667 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -1.776 |
| LogD(Computed by ADMETlab 2.0) | 1.471 |
| logP(Computed by ADMETlab 2.0) | 1.583 |
| TPSA(Computed by SwissADME) | 86.88 |
| Hbond Acceptor(Computed by SwissADME) | 1 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 8 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.52 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |