IPAD-DB ID | C00543 |
Name | Cinnamaldehyde |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 9 H 8 O |
Molecular Weight | 132.16 g/mol |
IUPAC Name | (E)-3-phenylprop-2-enal |
InChI | InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ |
InChIKey | KJPRLNWUNMBNBZ-QPJJXVBHSA-N |
Canonical SMILES | C1=CC=C(C=C1)C=CC=O |
PubChem CID | 637511 |
DrugBank Accession Number | DB14184 |
CAS Registry Number | 14371-10-9 |
Molecular Weight(Computed by SwissADME) | 132.16 |
Hac(Computed by SwissADME) | 10 |
Volume(Computed by ADMETlab 2.0) | 151.272 |
Density(Computed by ADMETlab 2.0) | 0.873 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 1 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 8 |
Flexibility(Computed by ADMETlab 2.0) | 0.25 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.039 |
LogD(Computed by ADMETlab 2.0) | 2.07 |
logP(Computed by ADMETlab 2.0) | 2.174 |
TPSA(Computed by SwissADME) | 17.07 |
Hbond Acceptor(Computed by SwissADME) | 1 |
Hbond Donor(Computed by SwissADME) | 0 |
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) | 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) | -5.76 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 2 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.55 |