Basic information about inhibitors

IPAD-DB ID	C00711
Name	Naringenin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 2 O 5
Molecular Weight	272.25g/mol
IUPAC Name	5, 7-dihydroxy-2-(4-hydroxyphenyl)-2, 3-dihydrochromen-4-one
InChI	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6, 13, 16-18H, 7H2
InChIKey	FTVWIRXFELQLPI-UHFFFAOYSA-N
Canonical SMILES	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
PubChem CID	932
DrugBank Accession Number	-
CAS Registry Number	67604-48-2, 480-41-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Affords neuroprotection to primary neurons, differentiated N2a cells against Aβ1-42 toxicity
Research Models	In N2a cells, in vitro
Main Source	Cashew seed coat
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	272.25
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	267.823
Density(Computed by ADMETlab 2.0)	1.016
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.056
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.876
LogD(Computed by ADMETlab 2.0)	2.523

ADMET properties

logP(Computed by ADMETlab 2.0)	2.562
TPSA(Computed by SwissADME)	86.99
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.17

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55