Basic information about inhibitors

IPAD-DB ID	S00970
Name	WGal
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	3.2 µM(Aβ42 ), 2.3 μM(hIAPP peptides)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	(1)Maximum disruption, observed in the presence of 5-fold excess of the hybrid molecules, revealed ~40% Aβ42 disaggregation in the presence of Wgal, (2)~53% hIAPP fibrils disaggregation,
Research Models	SH-SY5Y cell, HEK-293 cell
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)