2-Acetyl-5-methylpyrazine

Chemical name	2-Acetyl-5-methylpyrazine
CAS number	22047-27-4
COE number	11297
Flavouring type	substances
FL No.	14.084
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	30915
IUPAC Name	1-(5-methylpyrazin-2-yl)ethanone
InChI	InChI=1S/C7H8N2O/c1-5-3-9-7(4-8-5)6(2)10/h3-4H,1-2H3
InChI Key	LPQFLJXNMCVMCO-UHFFFAOYSA-N
Canonical SMILES	CC1=NC=C(N=C1)C(=O)C
Molecular Formula	C7H8N2O

From Pubchem

Property Name	Property Value
Molecular Weight	136.154
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	136.0
CACTVS Substructure Key Fingerprint	A A A D c c B j 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	136.064
Exact Mass	136.064
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+	0.9750
Human Intestinal Absorption	HIA+	0.9885
Caco-2 Permeability	Caco2+	0.7091
P-glycoprotein Substrate	Non-substrate	0.6832
P-glycoprotein Inhibitor	Non-inhibitor	0.8696
P-glycoprotein Inhibitor	Non-inhibitor	0.9881
Renal Organic Cation Transporter	Non-inhibitor	0.8769
Distribution
Subcellular localization	Mitochondria	0.8684
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8418
CYP450 2D6 Substrate	Non-substrate	0.8798
CYP450 3A4 Substrate	Non-substrate	0.7644
CYP450 1A2 Inhibitor	Inhibitor	0.5704
CYP450 2C9 Inhibitor	Non-inhibitor	0.9918
CYP450 2D6 Inhibitor	Non-inhibitor	0.9726
CYP450 2C19 Inhibitor	Non-inhibitor	0.9567
CYP450 3A4 Inhibitor	Non-inhibitor	0.9059
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9131
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9553
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9484
AMES Toxicity	Non AMES toxic	0.8750
Carcinogens	Non-carcinogens	0.9065
Fish Toxicity	Low FHMT	0.8597
Tetrahymena Pyriformis Toxicity	Low TPT	0.5791
Honey Bee Toxicity	Low HBT	0.6386
Biodegradation	Not ready biodegradable	0.8976
Acute Oral Toxicity	III	0.8387
Carcinogenicity (Three-class)	Non-required	0.7139

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6864	LogS
Caco-2 Permeability	1.6569	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9943	LD50, mol/kg
Fish Toxicity	2.6153	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0966	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.