5-Acetyl-2,3-dimethylpyrazine

Chemical name	5-Acetyl-2,3-dimethylpyrazine
CAS number	54300-10-6
Flavouring type	substances
FL No.	14.081
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	53423848
IUPAC Name	1-(5,6-dimethylpyrazin-2-yl)ethanone
InChI	InChI=1S/C8H10N2O/c1-5-6(2)10-8(4-9-5)7(3)11/h4H,1-3H3
InChI Key	PHIMZXOSIVXOQK-UHFFFAOYSA-N
Canonical SMILES	CC1=NC=C(N=C1C)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	1
Complexity	158.0
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 W A G 4 c E g A Y E h A g C 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+	0.9780
Human Intestinal Absorption	HIA+	0.9863
Caco-2 Permeability	Caco2+	0.7425
P-glycoprotein Substrate	Non-substrate	0.6835
P-glycoprotein Inhibitor	Non-inhibitor	0.7031
P-glycoprotein Inhibitor	Non-inhibitor	0.9857
Renal Organic Cation Transporter	Non-inhibitor	0.8930
Distribution
Subcellular localization	Mitochondria	0.9030
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8215
CYP450 2D6 Substrate	Non-substrate	0.8310
CYP450 3A4 Substrate	Non-substrate	0.7056
CYP450 1A2 Inhibitor	Inhibitor	0.7015
CYP450 2C9 Inhibitor	Non-inhibitor	0.9745
CYP450 2D6 Inhibitor	Non-inhibitor	0.9511
CYP450 2C19 Inhibitor	Non-inhibitor	0.8120
CYP450 3A4 Inhibitor	Non-inhibitor	0.8213
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7285
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9527
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9235
AMES Toxicity	Non AMES toxic	0.8700
Carcinogens	Non-carcinogens	0.9040
Fish Toxicity	Low FHMT	0.8152
Tetrahymena Pyriformis Toxicity	Low TPT	0.6572
Honey Bee Toxicity	Low HBT	0.6625
Biodegradation	Not ready biodegradable	0.9495
Acute Oral Toxicity	III	0.8265
Carcinogenicity (Three-class)	Non-required	0.6527

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4360	LogS
Caco-2 Permeability	1.8917	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1449	LD50, mol/kg
Fish Toxicity	2.2519	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0759	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.