2-Methyl-3-propylpyrazine

Chemical name	2-Methyl-3-propylpyrazine
CAS number	15986-80-8
Flavouring type	substances
FL No.	14.129
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	85224
IUPAC Name	2-methyl-3-propylpyrazine
InChI	InChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
InChI Key	XAWKNALRUSOTOY-UHFFFAOYSA-N
Canonical SMILES	CCCC1=NC=CN=C1C
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	93.3
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 I W A A 4 c A g A Y E J A k A C U A A A g g A D I S A M 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 = =
Topological Polar Surface Area	25.8
Monoisotopic Mass	136.1
Exact Mass	136.1
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+	0.9800
Human Intestinal Absorption	HIA+	0.9806
Caco-2 Permeability	Caco2+	0.7210
P-glycoprotein Substrate	Substrate	0.5235
P-glycoprotein Inhibitor	Non-inhibitor	0.7682
P-glycoprotein Inhibitor	Non-inhibitor	0.9934
Renal Organic Cation Transporter	Non-inhibitor	0.7263
Distribution
Subcellular localization	Mitochondria	0.3793
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8584
CYP450 2D6 Substrate	Non-substrate	0.6610
CYP450 3A4 Substrate	Non-substrate	0.6975
CYP450 1A2 Inhibitor	Inhibitor	0.7146
CYP450 2C9 Inhibitor	Non-inhibitor	0.9035
CYP450 2D6 Inhibitor	Non-inhibitor	0.8352
CYP450 2C19 Inhibitor	Non-inhibitor	0.8105
CYP450 3A4 Inhibitor	Non-inhibitor	0.9802
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8090
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9410
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8602
AMES Toxicity	Non AMES toxic	0.8797
Carcinogens	Non-carcinogens	0.9216
Fish Toxicity	Low FHMT	0.5823
Tetrahymena Pyriformis Toxicity	High TPT	0.9031
Honey Bee Toxicity	Low HBT	0.7485
Biodegradation	Not ready biodegradable	0.9508
Acute Oral Toxicity	III	0.6239
Carcinogenicity (Three-class)	Non-required	0.6534

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6921	LogS
Caco-2 Permeability	1.6331	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5366	LD50, mol/kg
Fish Toxicity	1.7192	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6310	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.