| IPAD-DB ID | D00949 |
| Name | 4-vinyl-1-cyclohexene dioxide |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 2 O 2 |
| Molecular Weight | 140.18 |
| IUPAC Name | 3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane |
| InChI | InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2 |
| InChIKey | OECTYKWYRCHAKR-UHFFFAOYSA-N |
| Canonical SMILES | C1CC2C(O2)CC1C3CO3 |
| PubChem CID | 7833 |
| 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) | 140.18 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 138.835 |
| Density(Computed by ADMETlab 2.0) | 1.009 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 7 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 11 |
| Flexibility(Computed by ADMETlab 2.0) | 0.091 |
| Stero Centers(Computed by ADMETlab 2.0) | 4 |
| LogS(Computed by ADMETlab 2.0) | -1.265 |
| LogD(Computed by ADMETlab 2.0) | 0.55 |
| logP(Computed by ADMETlab 2.0) | 0.564 |
| TPSA(Computed by SwissADME) | 25.06 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.84 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |