2-Methoxy-3-propylpyrazine

Chemical name	2-Methoxy-3-propylpyrazine
CAS number	25680-57-3
Flavouring type	substances
FL No.	14.127
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	528308
IUPAC Name	2-methoxy-3-propylpyrazine
InChI	InChI=1S/C8H12N2O/c1-3-4-7-8(11-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
InChI Key	WPWBOFKCKQCZIS-UHFFFAOYSA-N
Canonical SMILES	CCCC1=NC=CN=C1OC
Molecular Formula	C8H12N2O

From Pubchem

Property Name	Property Value
Molecular Weight	152.197
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	108.0
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 j B l g Y u h B I I F A C g A R R n R A Q A i C Q x c i A I U A A 9 c A g G Y E J E k A K V A C A E g A D Q Q A C 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	35.0
Monoisotopic Mass	152.095
Exact Mass	152.095
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+	0.9830
Human Intestinal Absorption	HIA+	0.9790
Caco-2 Permeability	Caco2+	0.6464
P-glycoprotein Substrate	Non-substrate	0.5420
P-glycoprotein Inhibitor	Non-inhibitor	0.9163
P-glycoprotein Inhibitor	Non-inhibitor	0.9849
Renal Organic Cation Transporter	Non-inhibitor	0.8171
Distribution
Subcellular localization	Mitochondria	0.7251
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8402
CYP450 2D6 Substrate	Non-substrate	0.6945
CYP450 3A4 Substrate	Substrate	0.5240
CYP450 1A2 Inhibitor	Inhibitor	0.7497
CYP450 2C9 Inhibitor	Non-inhibitor	0.8881
CYP450 2D6 Inhibitor	Non-inhibitor	0.9218
CYP450 2C19 Inhibitor	Non-inhibitor	0.6337
CYP450 3A4 Inhibitor	Non-inhibitor	0.9850
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6860
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9488
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8730
AMES Toxicity	Non AMES toxic	0.7303
Carcinogens	Non-carcinogens	0.9574
Fish Toxicity	Low FHMT	0.9289
Tetrahymena Pyriformis Toxicity	Low TPT	0.8120
Honey Bee Toxicity	Low HBT	0.6862
Biodegradation	Not ready biodegradable	0.9725
Acute Oral Toxicity	III	0.6799
Carcinogenicity (Three-class)	Non-required	0.6388

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5285	LogS
Caco-2 Permeability	1.4254	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4678	LD50, mol/kg
Fish Toxicity	1.9996	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0785	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrazines
Intermediate Tree Nodes	Not available
Direct Parent	Methoxypyrazines
Alternative Parents	Organopnictogen compounds Alkyl aryl ethers Azacyclic compounds Hydrocarbon derivatives Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Methoxypyrazine - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.