| IPAD-DB ID | C00960 |
| Name | Piperine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 7 H 1 9 N O 3 |
| Molecular Weight | 285.34 g/mol |
| IUPAC Name | (2E, 4E)-5-(1, 3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2, 4-dien-1-one |
| InChI | InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3, 6-9, 12H, 1, 4-5, 10-11, 13H2/b6-2+, 7-3+ |
| InChIKey | MXXWOMGUGJBKIW-YPCIICBESA-N |
| Canonical SMILES | C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 |
| PubChem CID | 638024 |
| DrugBank Accession Number | - |
| CAS Registry Number | 94-62-2, 7780-20-3 |
| Molecular Weight(Computed by SwissADME) | 285.34 |
| Hac(Computed by SwissADME) | 21 |
| Volume(Computed by ADMETlab 2.0) | 298.468 |
| Density(Computed by ADMETlab 2.0) | 0.955 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| 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) | 19 |
| Flexibility(Computed by ADMETlab 2.0) | 0.211 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.11 |
| LogD(Computed by ADMETlab 2.0) | 3.257 |
| logP(Computed by ADMETlab 2.0) | 3.454 |
| TPSA(Computed by SwissADME) | 38.77 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| 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) | Yes |
| 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) | -5.58 |
| 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 |