Basic information about inhibitors

IPAD-DB ID	S00278
Name	5-Hydroxy-40-(3-((ethyl)(2-Methoxybenzyl) amino)butoxy)-6, 7-dimethoxyflavone
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	0.62±0.01μM(RatAChE), 62.0±0.72μM( RatBCHE), 0.25±0.03μM(HuAChE)
Inhibition	62.2±1.8%( human AChE-induced Aβ1-40 aggregation), 85.7±2.5%( Cu2＋-induced Aβ1-42 aggregation ), 69.1±1.8%( self-induced Aβ1-42 aggregation)
Toxicity
ROS(reactive oxygen species)	0.84
Metal Chelating	Cu2＋
BBB(blood-brain barrier)
Target Protein	Acetylcholinesterase (AChE)
Effects	Demonstrated significant metal chelating properties, moderate acetylcholinesterase(AChE) inhibitory and anti-oxidative activity, and excellent inhibitory effects on self-induced Aβ1-42 aggregation, Cu2＋-induced Ab1-42 aggregation, human AChE-induced Aβ1-40 aggregation and disassembled Cu2＋-induced aggregation of the well-structured Aβ1-42 fibrils.
Research Models	In PC12 cell , in SH-SY5Y cell, in mice
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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)