Basic information about inhibitors

IPAD-DB ID	C01258
Name	Berberine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 1 8 N O 4 +
Molecular Weight	336.4 g/mol
IUPAC Name	16, 17-dimethoxy-5, 7-dioxa-13-azoniapentacyclo[11.8.0.02, 10.04, 8.015, 20]henicosa-1(13), 2, 4(8), 9, 14, 16, 18, 20-octaene
InChI	InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4, 7-10H, 5-6, 11H2, 1-2H3/q+1
InChIKey	YBHILYKTIRIUTE-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
PubChem CID	2353
DrugBank Accession Number	DB04115
CAS Registry Number	2086-83-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Improve cognitive deficits of APP/PS1 mice, restrain the expression of Aβ in the hippocampus of AD mice, enhance the expression of α-secretase, down-regulate the BACE-1 levels, inhibit the activity of γ-secretase complex
Research Models	In APP/PS1 mice
Main Source	Rhizoma coptidis
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	336.36
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	338.078
Density(Computed by ADMETlab 2.0)	0.994
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	21
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	25
Flexibility(Computed by ADMETlab 2.0)	0.08
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.311
LogD(Computed by ADMETlab 2.0)	3.482

ADMET properties

logP(Computed by ADMETlab 2.0)	3.1
TPSA(Computed by SwissADME)	40.80 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.78 cm/s

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)