Basic information about inhibitors

IPAD-DB ID	S00641
Name	2-(4-((Ethyl(methyl)carbamoyl)oxy)phenyl)-5-hydroxy-4oxo-4H-chromen-7-yl ethyl(methyl)carbamate
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	﹣
Molecular Weight
IUPAC Name
InChI
InChIKey
Canonical SMILES
PubChem CID
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	4.7±0.22 μM(RatAChE), 12.1±0.27 μM(RatBChE), 6.80±0.31 μM(HuAChE), 16.1±0.52 μM(HuBChE)
Inhibition	77.9±0.72%(self-induced Aβ1-42 aggregation), 73.6±0.87%(HuAChE-induced Aβ1-42 aggregation), 78.9±0.64%(Cu2+-induced Aβ1-42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Cu2+
BBB(blood-brain barrier)	PASS
Target Protein	Butyrylcholinesterase (BChE)
Effects	Show significant antioxidant activity and is a reversible and potent huAChE and huBChE inhibitor, remarkably inhibit self- and Cu2+-mediated Aβ1-42 aggregation, show good BBB penetration
Research Models	Molecular docking, in PC12 cell, in Kunming mice, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

Lipinski(Computed by SwissADME)
Ghose(Computed by SwissADME)
Veber(Computed by SwissADME)
Egan(Computed by SwissADME)
Muegge(Computed by SwissADME)
Bioavailability Score(Computed by SwissADME)