IPAD-DB ID | C00464 |
Name | 2, 3, 4-Trimethoxycinnamic acid |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 2 H 1 4 O 5 |
Molecular Weight | 238.24 g/mol |
IUPAC Name | (E)-3-(2, 3, 4-trimethoxyphenyl)prop-2-enoic acid |
InChI | InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H, 1-3H3, (H, 13, 14)/b7-5+ |
InChIKey | ZYOPDNLIHHFGEC-FNORWQNLSA-N |
Canonical SMILES | COC1=C(C(=C(C=C1)C=CC(=O)O)OC)OC |
PubChem CID | 735841 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 238.24 |
Hac(Computed by SwissADME) | 17 |
Volume(Computed by ADMETlab 2.0) | 238.321 |
Density(Computed by ADMETlab 2.0) | 0.999 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 5 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 8 |
Flexibility(Computed by ADMETlab 2.0) | 0.625 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.318 |
LogD(Computed by ADMETlab 2.0) | 2.165 |
logP(Computed by ADMETlab 2.0) | |
TPSA(Computed by SwissADME) | 64.99 Ų |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 5 |
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) | -6.54 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) | Yes |
Bioavailability Score(Computed by SwissADME) | 0.85 |