| IPAD-DB ID | D00191 |
| Name | 1,2-epoxy-4-vinylcyclohexane |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 2 O |
| Molecular Weight | 124.18 |
| IUPAC Name | 3-ethenyl-7-oxabicyclo[4.1.0]heptane |
| InChI | InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2 |
| InChIKey | SLJFKNONPLNAPF-UHFFFAOYSA-N |
| Canonical SMILES | C=CC1CCC2C(C1)O2 |
| PubChem CID | 7832 |
| 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) | 124.18 |
| Hac(Computed by SwissADME) | 9 |
| Volume(Computed by ADMETlab 2.0) | 135.965 |
| Density(Computed by ADMETlab 2.0) | 0.913 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 7 |
| nHet(Computed by ADMETlab 2.0) | 1 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 9 |
| Flexibility(Computed by ADMETlab 2.0) | 0.111 |
| Stero Centers(Computed by ADMETlab 2.0) | 3 |
| LogS(Computed by ADMETlab 2.0) | -2.373 |
| LogD(Computed by ADMETlab 2.0) | 2.117 |
| logP(Computed by ADMETlab 2.0) | 2.135 |
| TPSA(Computed by SwissADME) | 12.53 |
| Hbond Acceptor(Computed by SwissADME) | 1 |
| 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) | -5.58 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |