IPAD-DB ID | C00460 |
Name | α-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-[(E)-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-AATRIKPKSA-N |
Canonical SMILES | CC=CC1=CC(=C(C=C1OC)OC)OC |
PubChem CID | 636822 |
DrugBank Accession Number | - |
CAS Registry Number | 2883-98-9 |
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 |