Basic information about inhibitors

IPAD-DB ID	C01116
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	S-Shaped Aβ42 Fibril
Effects	-
Research Models	Molecular docking, Molecular dynamics (MD) simulation
Main Source	-
Ref. Link

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)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55