Basic information about inhibitors

IPAD-DB ID	C00794
Name	Tetramethylpyrazine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 8 H 1 2 N 2
Molecular Weight	136.19 g/mol
IUPAC Name	2, 3, 5, 6-tetramethylpyrazine
InChI	InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
InChIKey	FINHMKGKINIASC-UHFFFAOYSA-N
Canonical SMILES	CC1=C(N=C(C(=N1)C)C)C
PubChem CID	14296
DrugBank Accession Number	-
CAS Registry Number	1124-11-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Suppress the Aβ25–35/IFN-γ-induced production of TNF-α, IL-1β, decrease Aβ25–35/IFN-γ-induced reactive oxygen species production, inhibit the Aβ25-35-induced phosphorylation of Akt, against Aβ1-42-mediated neuronal damage
Research Models	In BV2 cells
Main Source	Ligusticum chuanxiong
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	136.19
Hac(Computed by SwissADME)	10
Volume(Computed by ADMETlab 2.0)	152.452
Density(Computed by ADMETlab 2.0)	0.893
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)	6
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-0.926
LogD(Computed by ADMETlab 2.0)	1.472

ADMET properties

logP(Computed by ADMETlab 2.0)	1.336
TPSA(Computed by SwissADME)	25.78
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)	-6.22

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55