Basic information about inhibitors

IPAD-DB ID	C00007
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

Biological activity data

Ki	-
EC50	-
IC50	> 200 μg/mL (AChE), 12.88 μg/mL (BChE)
Inhibition	200 μg/mL:42.84%(BChE), inhibitory effect with 30.67, 42.03 and 58.55% in three tested concentrations(Aβ1–42),
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	Molecular docking, in vitro
Main Source	From Piper nigrum fruits
Ref. Link

Physicochemical properties

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

ADMET properties

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

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.63

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