Basic information about inhibitors

IPAD-DB ID	C01100
Name	Naringin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 3 2 O 1 4
Molecular Weight	580.5g/mol
IUPAC Name	(2S)-7-[(2S, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-6-(hydroxymethyl)-3-[(2S, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2, 3-dihydrochromen-4-one
InChI	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7, 10, 16, 18, 20-30, 32-36H, 8-9H2, 1H3/t10-, 16-, 18+, 20-, 21+, 22+, 23-, 24+, 25+, 26-, 27+/m0/s1
InChIKey	DFPMSGMNTNDNHN-ZPHOTFPESA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
PubChem CID	442428
DrugBank Accession Number	-
CAS Registry Number	10236-47-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	S-Shaped Aβ42
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	580.53
Hac(Computed by SwissADME)	41
Volume(Computed by ADMETlab 2.0)	537.374
Density(Computed by ADMETlab 2.0)	1.08
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	14
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	11
LogS(Computed by ADMETlab 2.0)	-3.43
LogD(Computed by ADMETlab 2.0)	1.065

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.17
TPSA(Computed by SwissADME)	225.06 Ų
Hbond Acceptor(Computed by SwissADME)	14
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-10.15 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 3 violations: MW>500, NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 4 violations: MW>480, WLOGP<-0.4, MR>130, #atoms>70
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 3 violations: TPSA>150, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17