IPAD-DB ID | C00462 |
Name | 3, 4-Methylenedioxycinnamic acid |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 0 H 8 O 4 |
Molecular Weight | 192.17 g/mol |
IUPAC Name | (E)-3-(1, 3-benzodioxol-5-yl)prop-2-enoic acid |
InChI | InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H, 6H2, (H, 11, 12)/b4-2+ |
InChIKey | QFQYZMGOKIROEC-DUXPYHPUSA-N |
Canonical SMILES | C1OC2=C(O1)C=C(C=C2)C=CC(=O)O |
PubChem CID | 643181 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 192.17 |
Hac(Computed by SwissADME) | 14 |
Volume(Computed by ADMETlab 2.0) | 186.382 |
Density(Computed by ADMETlab 2.0) | 1.03 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 12 |
Flexibility(Computed by ADMETlab 2.0) | 0.167 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.249 |
LogD(Computed by ADMETlab 2.0) | 1.616 |
logP(Computed by ADMETlab 2.0) | |
TPSA(Computed by SwissADME) | 55.76 Ų |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 2 |
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) | 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) | -5.63 cm/s |
Lipinski(Computed by SwissADME) | Yes; 0 violation |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | Yes |
Muegge(Computed by SwissADME) | No; 1 violation: MW<200 |
Bioavailability Score(Computed by SwissADME) | 0.85 |