Basic information about inhibitors

IPAD-DB ID	C00468
Name	Methyl-3-ethoxy-4-acetamidoxycinnamate
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 7 N O 5
Molecular Weight	279.29 g/mol
IUPAC Name	methyl (E)-3-(4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl)acrylate
InChI	InChI=1S/C14H17NO5/c1-3-19-12-8-10(5-7-14(17)18-2)4-6-11(12)20-9-13(15)16/h4-8H, 3, 9H2, 1-2H3, (H2, 15, 16)/b7-5+
InChIKey	OTRJBPZTVHNGNO-FNORWQNLSA-N
Canonical SMILES	O=C(OC)/C=C/C1=CC=C(OCC(N)=O)C(OCC)=C1
PubChem CID	5818240
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	Non-toxic
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Alpha-synuclein
Effects	-
Research Models	SH-SY12Y cells, Molecular modeling and Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	279.29
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	281.273
Density(Computed by ADMETlab 2.0)	0.992
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	9
Flexibility(Computed by ADMETlab 2.0)	0.889
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.924
LogD(Computed by ADMETlab 2.0)	1.44

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	87.85 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	8

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)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.97 cm/s

Druglikeness

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