Basic information about inhibitors

IPAD-DB ID	C01236
Name	Thymoquinone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 2 O 2
Molecular Weight	164.20 g/mol
IUPAC Name	2-methyl-5-propan-2-ylcyclohexa-2, 5-diene-1, 4-dione
InChI	InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H, 1-3H3
InChIKey	KEQHJBNSCLWCAE-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=O)C(=CC1=O)C(C)C
PubChem CID	10281
DrugBank Accession Number	DB16447
CAS Registry Number	490-91-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-syn
Effects	Prevent MPTP-induced dopaminergic neurodegeneration in the SNc and DA transporters in the striatum, inhibit α-syn amyloid fibril formation, disaggregate preformed α-syn amyloid fibrils, prevent cellular toxicity
Research Models	In C57BL/6c mice, in SH-SY5Y cells, in vitro
Main Source	N. sativa
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	164.2
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	179.994
Density(Computed by ADMETlab 2.0)	0.912
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	0.143
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.367
LogD(Computed by ADMETlab 2.0)	2.835

ADMET properties

logP(Computed by ADMETlab 2.0)	3.08
TPSA(Computed by SwissADME)	34.14
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	-5.74

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)	1
Bioavailability Score(Computed by SwissADME)	0.55