| IPAD-DB ID | C00792 |
| Name | β-Asarone |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 2 H 1 6 O 3 |
| Molecular Weight | 208.25 g/mol |
| IUPAC Name | 1, 2, 4-trimethoxy-5-[(Z)-prop-1-enyl]benzene |
| InChI | InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H, 1-4H3/b6-5- |
| InChIKey | RKFAZBXYICVSKP-WAYWQWQTSA-N |
| Canonical SMILES | CC=CC1=CC(=C(C=C1OC)OC)OC |
| PubChem CID | 5281758 |
| DrugBank Accession Number | - |
| CAS Registry Number | 5273-86-9 |
| Molecular Weight(Computed by SwissADME) | 208.25 |
| Hac(Computed by SwissADME) | 15 |
| Volume(Computed by ADMETlab 2.0) | 223.377 |
| Density(Computed by ADMETlab 2.0) | 0.932 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.571 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.281 |
| LogD(Computed by ADMETlab 2.0) | 3.051 |
| logP(Computed by ADMETlab 2.0) | 2.849 |
| TPSA(Computed by SwissADME) | 27.69 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) |
| 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) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| 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) | -5.44 |
| 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 |