Basic information about inhibitors

IPAD-DB ID	C01376
Name	N-trans-feruloyltyramine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 9 N O 4
Molecular Weight	313.3 g/mol
IUPAC Name	(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
InChI	InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9, 12, 20-21H, 10-11H2, 1H3, (H, 19, 22)/b9-5+
InChIKey	NPNNKDMSXVRADT-WEVVVXLNSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O
PubChem CID	5280537
DrugBank Accession Number	-
CAS Registry Number	66648-43-9

Biological activity data

Ki	-
EC50	-
IC50	11.82 μg/mL (DPPH radical-scavenging potency)
Inhibition	-
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
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	313.35
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	327.837
Density(Computed by ADMETlab 2.0)	0.955
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.054
LogD(Computed by ADMETlab 2.0)	2.914

ADMET properties

logP(Computed by ADMETlab 2.0)	2.538
TPSA(Computed by SwissADME)	78.79
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.72

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