Basic information about inhibitors

IPAD-DB ID	C00089
Name	Vitexin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 0 O 1 0
Molecular Weight	432.4 g/mol
IUPAC Name	5, 7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S, 3R, 4R, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
InChI	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6, 14, 17-19, 21-25, 27-29H, 7H2/t14-, 17-, 18+, 19-, 21+/m1/s1
InChIKey	SGEWCQFRYRRZDC-VPRICQMDSA-N
Canonical SMILES	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
PubChem CID	5280441
DrugBank Accession Number	-
CAS Registry Number	3681-93-4

Biological activity data

Ki	-
EC50	-
IC50	16.62 ± 1.43 μM(AChE), 11.53 ± 2.21 μM(BChE), 19.25 ± 3.03 μM(BACE1),
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	In Vitro
Main Source	From Nelumbo nucifera embryos fractions
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	432.38
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	404.357
Density(Computed by ADMETlab 2.0)	1.069
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.125
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-3.779
LogD(Computed by ADMETlab 2.0)	0.653

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	181.05 Ų
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	-8.79 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: NHorOH>5
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 2 violations: TPSA>150, H-don>5
Bioavailability Score(Computed by SwissADME)	0.55