| 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 |