2-Acetyl-6-ethylpyrazine

Chemical name	2-Acetyl-6-ethylpyrazine
CAS number	34413-34-8
COE number	11295
Flavouring type	substances
FL No.	14.086
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	53423849
IUPAC Name	1-(6-ethylpyrazin-2-yl)ethanone
InChI	InChI=1S/C8H10N2O/c1-3-7-4-9-5-8(10-7)6(2)11/h4-5H,3H2,1-2H3
InChI Key	NMVNYKQLVLOYTC-UHFFFAOYSA-N
Canonical SMILES	CCC1=NC(=CN=C1)C(=O)C
Molecular Formula	C8H10N2O

From Pubchem

Property Name	Property Value
Molecular Weight	150.181
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	147.0
CACTVS Substructure Key Fingerprint	A A A D c c B z I 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 g A A A A A A C A z B l g Q u g B I I E A C o A Z R 3 R A A A g C Q 3 E i A A U A G 4 c E g A Y E h A g S A U A I A A A A D A Q M 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	42.8
Monoisotopic Mass	150.079
Exact Mass	150.079
XLogP3	None
XLogP3-AA	0.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9680
Human Intestinal Absorption	HIA+	0.9931
Caco-2 Permeability	Caco2+	0.6951
P-glycoprotein Substrate	Non-substrate	0.5845
P-glycoprotein Inhibitor	Non-inhibitor	0.8296
P-glycoprotein Inhibitor	Non-inhibitor	0.9893
Renal Organic Cation Transporter	Non-inhibitor	0.8305
Distribution
Subcellular localization	Mitochondria	0.8196
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8516
CYP450 2D6 Substrate	Non-substrate	0.8109
CYP450 3A4 Substrate	Non-substrate	0.7509
CYP450 1A2 Inhibitor	Inhibitor	0.7501
CYP450 2C9 Inhibitor	Non-inhibitor	0.9867
CYP450 2D6 Inhibitor	Non-inhibitor	0.9592
CYP450 2C19 Inhibitor	Non-inhibitor	0.9578
CYP450 3A4 Inhibitor	Non-inhibitor	0.9387
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8524
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9293
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9431
AMES Toxicity	Non AMES toxic	0.8957
Carcinogens	Non-carcinogens	0.8453
Fish Toxicity	Low FHMT	0.8380
Tetrahymena Pyriformis Toxicity	High TPT	0.7338
Honey Bee Toxicity	Low HBT	0.6618
Biodegradation	Not ready biodegradable	0.9215
Acute Oral Toxicity	III	0.8506
Carcinogenicity (Three-class)	Non-required	0.7302

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9669	LogS
Caco-2 Permeability	1.5164	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0748	LD50, mol/kg
Fish Toxicity	2.4748	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1153	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones
Direct Parent	Aryl alkyl ketones
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Heteroaromatic compounds Pyrazines Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - Pyrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.