Basic information about inhibitors

IPAD-DB ID	C01228
Name	Scutellarein
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 0 O 6
Molecular Weight	286.24g/mol
IUPAC Name	5, 6, 7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
InChI	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6, 16, 18-20H
InChIKey	JVXZRQGOGOXCEC-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
PubChem CID	5281697
DrugBank Accession Number	-
CAS Registry Number	529-53-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-Syn
Effects	Inhibit aggregation of alpha-synuclein
Research Models	In BL-21 cell, in vitro, kinetic study
Main Source	Blainvillea acmella (L.) Phillipson
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	286.24
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	273.977
Density(Computed by ADMETlab 2.0)	1.044
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	6
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)	-3.518
LogD(Computed by ADMETlab 2.0)	1.761

ADMET properties

logP(Computed by ADMETlab 2.0)	2.841
TPSA(Computed by SwissADME)	111.13
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	4
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)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.16

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