Basic information about inhibitors

IPAD-DB ID	C00462
Name	3, 4-Methylenedioxycinnamic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 8 O 4
Molecular Weight	192.17 g/mol
IUPAC Name	(E)-3-(1, 3-benzodioxol-5-yl)prop-2-enoic acid
InChI	InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H, 6H2, (H, 11, 12)/b4-2+
InChIKey	QFQYZMGOKIROEC-DUXPYHPUSA-N
Canonical SMILES	C1OC2=C(O1)C=C(C=C2)C=CC(=O)O
PubChem CID	643181
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-SY11Y cells, Molecular modeling and Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	192.17
Hac(Computed by SwissADME)	14
Volume(Computed by ADMETlab 2.0)	186.382
Density(Computed by ADMETlab 2.0)	1.03
nRing(Computed by ADMETlab 2.0)	2
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)	12
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.249
LogD(Computed by ADMETlab 2.0)	1.616

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	55.76 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	2

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)	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)	-5.63 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)	No; 1 violation: MW<200
Bioavailability Score(Computed by SwissADME)	0.85