Basic information about inhibitors

IPAD-DB ID	D01371
Name	Entacapone
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 5 N 3 O 5
Molecular Weight	305.29 g/mol
IUPAC Name	(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
InChI	InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
InChIKey	JRURYQJSLYLRLN-BJMVGYQFSA-N
Canonical SMILES	CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
PubChem CID	5281081
DrugBank Accession Number	-
CAS Registry Number	130929-57-6

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42
Effects	Inhibit the Conversion of LMW Aβ42 into Fibrils, Protect PC12 against α-Syn-induced Cell Death, Inhibit the Conversion of Aβ42 Protofibrils into Mature Fibrils in a Specific and Concentration-dependent Manner, Inhibit the Seeding Capacity of Aβ42
Research Models	In PC12 cells, molecular docking, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	305.29
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	297.994
Density(Computed by ADMETlab 2.0)	1.024
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	10
Flexibility(Computed by ADMETlab 2.0)	0.6
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.542
LogD(Computed by ADMETlab 2.0)	0.852

ADMET properties

logP(Computed by ADMETlab 2.0)	1.869
TPSA(Computed by SwissADME)	130.38
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	6

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)	-6.64

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