2,5-Diethylpyrazine

Chemical name	2,5-Diethylpyrazine
CAS number	13238-84-1
COE number	11306
Flavouring type	substances
FL No.	14.097
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	25797
IUPAC Name	2,5-diethylpyrazine
InChI	InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3
InChI Key	WAVOLMBVDCRBGR-UHFFFAOYSA-N
Canonical SMILES	CCC1=CN=C(C=N1)CC
Molecular Formula	C8H12N2

From Pubchem

Property Name	Property Value
Molecular Weight	136.198
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	81.3
CACTVS Substructure Key Fingerprint	A A A D c c B z A A A A A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A B g A A A H A A A A A A A C A j B F g Q u g B I I E A C g A R R n R A A A g C Q x E i A A U A A 4 c A g A Y E B A g Q A U A A A A A A D A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	25.8
Monoisotopic Mass	136.1
Exact Mass	136.1
XLogP3	None
XLogP3-AA	1.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9710
Human Intestinal Absorption	HIA+	0.9843
Caco-2 Permeability	Caco2+	0.6973
P-glycoprotein Substrate	Non-substrate	0.6004
P-glycoprotein Inhibitor	Non-inhibitor	0.9166
P-glycoprotein Inhibitor	Non-inhibitor	1.0000
Renal Organic Cation Transporter	Non-inhibitor	0.8023
Distribution
Subcellular localization	Mitochondria	0.5722
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8747
CYP450 2D6 Substrate	Non-substrate	0.7759
CYP450 3A4 Substrate	Non-substrate	0.7868
CYP450 1A2 Inhibitor	Inhibitor	0.6886
CYP450 2C9 Inhibitor	Non-inhibitor	0.9707
CYP450 2D6 Inhibitor	Non-inhibitor	0.8790
CYP450 2C19 Inhibitor	Non-inhibitor	0.9447
CYP450 3A4 Inhibitor	Non-inhibitor	0.9234
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8883
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9584
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9491
AMES Toxicity	Non AMES toxic	0.9288
Carcinogens	Non-carcinogens	0.8472
Fish Toxicity	Low FHMT	0.8050
Tetrahymena Pyriformis Toxicity	High TPT	0.8424
Honey Bee Toxicity	Low HBT	0.6212
Biodegradation	Not ready biodegradable	0.9663
Acute Oral Toxicity	III	0.8384
Carcinogenicity (Three-class)	Non-required	0.6531

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.3360	LogS
Caco-2 Permeability	1.5516	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1205	LD50, mol/kg
Fish Toxicity	2.5694	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2888	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrazines
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazines
Alternative Parents	Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.