Basic information about inhibitors

IPAD-DB ID	C00818
Name	Ellagic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 6 O 8
Molecular Weight	302.19g/mol
IUPAC Name	6, 7, 13, 14-tetrahydroxy-2, 9-dioxatetracyclo[6.6.2.04, 16.011, 15]hexadeca-1(15), 4, 6, 8(16), 11, 13-hexaene-3, 10-dione
InChI	InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2, 15-18H
InChIKey	AFSDNFLWKVMVRB-UHFFFAOYSA-N
Canonical SMILES	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
PubChem CID	5281855
DrugBank Accession Number	-
CAS Registry Number	476-66-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ25-35
Effects	(1) Ellagic acid (EA) did not inhibit Aβ fibril formation,
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	302.19
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	265.705
Density(Computed by ADMETlab 2.0)	1.137
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.666
LogD(Computed by ADMETlab 2.0)	0.794

ADMET properties

logP(Computed by ADMETlab 2.0)	1.31
TPSA(Computed by SwissADME)	141.34 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	0

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)