IPAD-DB ID | C00481 |
Name | Caffeic acid phenethyl ester(CAPE) |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 7 H 1 6 O 4 |
Molecular Weight | 284.31g/mol |
IUPAC Name | 2-phenylethyl (E)-3-(3, 4-dihydroxyphenyl)prop-2-enoate |
InChI | InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9, 12, 18-19H, 10-11H2/b9-7+ |
InChIKey | SWUARLUWKZWEBQ-VQHVLOKHSA-N |
Canonical SMILES | C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O |
PubChem CID | 5281787 |
DrugBank Accession Number | - |
CAS Registry Number | 115610-29-2, 104594-70-9 |
Molecular Weight(Computed by SwissADME) | 284.31 |
Hac(Computed by SwissADME) | 21 |
Volume(Computed by ADMETlab 2.0) | 299.545 |
Density(Computed by ADMETlab 2.0) | 0.948 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 14 |
Flexibility(Computed by ADMETlab 2.0) | 0.429 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.402 |
LogD(Computed by ADMETlab 2.0) | 3.553 |
logP(Computed by ADMETlab 2.0) | 3.395 |
TPSA(Computed by SwissADME) | 66.76 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 6 |
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) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.09 |
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 |