Basic information about inhibitors

IPAD-DB ID	C00188
Name	3, 4-Dimethoxycinnamic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 1 H 1 2 O 4
Molecular Weight	208.21 g/mol
IUPAC Name	(E)-3-(3, 4-dimethoxyphenyl)prop-2-enoic acid
InChI	InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H, 1-2H3, (H, 12, 13)/b6-4+
InChIKey	HJBWJAPEBGSQPR-GQCTYLIASA-N
Canonical SMILES	COC1=C(C=C(C=C1)C=CC(=O)O)OC
PubChem CID	717531
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	251 μM
Inhibition	-
Toxicity	Non-toxic
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Alpha-synuclein
Effects	(1) Effectively prevent amyloid transformation of alpha-synuclein,
Research Models	SH-SY6Y cells, Molecular modeling and Molecular docking
Main Source	Green coffee beans
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	208.21
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	212.234
Density(Computed by ADMETlab 2.0)	0.98
nRing(Computed by ADMETlab 2.0)	1
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)	8
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.423
LogD(Computed by ADMETlab 2.0)	2.389

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)	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)	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)	-5.91 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)	0.85