Basic information about inhibitors

IPAD-DB ID	C01075
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

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	S-Shaped Aβ42
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

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

ADMET properties

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

Pharmacokinetics

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

Druglikeness

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