IPAD-DB ID | C00412 |
Name | Piperettine |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 9 H 2 1 N O 3 |
Molecular Weight | 311.4 g/mol |
IUPAC Name | (2E, 4E, 6E)-7-(1, 3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2, 4, 6-trien-1-one |
InChI | InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2, 4-5, 8-11, 14H, 3, 6-7, 12-13, 15H2/b2-1+, 8-4+, 9-5+ |
InChIKey | DLKOUKNODPCIHZ-UMYWTXKFSA-N |
Canonical SMILES | C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 |
PubChem CID | 10244953 |
DrugBank Accession Number | - |
CAS Registry Number | 583-34-6 |
Molecular Weight(Computed by SwissADME) | 311.37 |
Hac(Computed by SwissADME) | 23 |
Volume(Computed by ADMETlab 2.0) | 330.423 |
Density(Computed by ADMETlab 2.0) | 0.942 |
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) | 20 |
Flexibility(Computed by ADMETlab 2.0) | 0.25 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.521 |
LogD(Computed by ADMETlab 2.0) | 3.583 |
logP(Computed by ADMETlab 2.0) | 3.55 |
TPSA(Computed by SwissADME) | 38.77 Ų |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 0 |
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) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.28 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) | 0.55 |