IPAD-DB ID | C00008 |
Name | Feruperine |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 7 H 2 1 N O 3 |
Molecular Weight | 287.35 g/mol |
IUPAC Name | (2E, 4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2, 4-dien-1-one |
InChI | InChI=1S/C17H21NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4, 7-10, 13, 19H, 2, 5-6, 11-12H2, 1H3/b7-3-, 8-4+ |
InChIKey | IUGIGWWOEYFTDM-KYPMKJFLSA-N |
Canonical SMILES | COC1=C(C=CC(=C1)C=CC=CC(=O)N2CCCCC2)O |
PubChem CID | 131752909 |
DrugBank Accession Number | - |
CAS Registry Number | 77795-15-4 |
Molecular Weight(Computed by SwissADME) | 287.35 |
Hac(Computed by SwissADME) | 21 |
Volume(Computed by ADMETlab 2.0) | 307.024 |
Density(Computed by ADMETlab 2.0) | 0.935 |
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) | 15 |
Flexibility(Computed by ADMETlab 2.0) | 0.333 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.007 |
LogD(Computed by ADMETlab 2.0) | 2.969 |
logP(Computed by ADMETlab 2.0) | 2.98 |
TPSA(Computed by SwissADME) | 49.77 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 1 |
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) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.63 |
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 |