Basic information about inhibitors

IPAD-DB ID	C00890
Name	Myricetin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 0 O 8
Molecular Weight	318.23g/mol
IUPAC Name	3, 5, 7-trihydroxy-2-(3, 4, 5-trihydroxyphenyl)chromen-4-one
InChI	InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4, 16-20, 22H
InChIKey	IKMDFBPHZNJCSN-UHFFFAOYSA-N
Canonical SMILES	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
PubChem CID	5281672
DrugBank Accession Number	-
CAS Registry Number	529-44-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	Myr reduced the Aβ oligomer induced cytotoxicity.
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) The circular dichroism (CD) spectroscopy studies showed that Myr stabilized Aβ populations comprising mostly random coil and inhibited statistical coils to β-sheet conversion, (2)nuclear magnetic resonance(NMR) spectroscopy showed that Myr shows significant binding to monomeric Aβ42,
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	318.24
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	291.557
Density(Computed by ADMETlab 2.0)	1.091
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	8
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)	0
LogS(Computed by ADMETlab 2.0)	-3.665
LogD(Computed by ADMETlab 2.0)	0.9

ADMET properties

logP(Computed by ADMETlab 2.0)	1.69
TPSA(Computed by SwissADME)	151.59 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	1

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)	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)	-7.40 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