Basic information about inhibitors

IPAD-DB ID	S00968
Name	Berberine-derived
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
Inhibition	68%(Aβ42), 85%(Aβ 42 oligomer )
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Cu
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	(1)Ber-D was found to quench free radicals very effectively at lower concentrations(51%, 62%, and 81% AC for 5, 10, and 25 μM of Ber-D, respectively), (2)Ber-D exhibited a concentration-dependent activity in quenching NO(5 μM: 96%, 10 μM: 67%, and 25 μM: 63% reduction, respectively), (3)Ber-D showed ORAC values of 4.33 , (4)Ber-D effectively prevented the generation of H2O2 by 70% and 80% at concentrations of 10 and 50 μM, respectively, (5)The oxidative stress was induced in PC12 cells by exposing to high concentrations of H2O2, Ber-D showed a concentration-dependent improvement in the cell viability(60%, 65%, and 80% for 10, 25, and 50 μM, respectively),
Research Models	PC12 cells, molecular docking
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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)