2-Isopropyl-3-methoxypyrazine

General Information

Chemical name	2-Isopropyl-3-methoxypyrazine
CAS number	25773-40-4
Flavouring type	substances
FL No.	14.057
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	33166
IUPAC Name	2-methoxy-3-propan-2-ylpyrazine
InChI	InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
InChI Key	NTOPKICPEQUPPH-UHFFFAOYSA-N
Canonical SMILES	CC(C)C1=NC=CN=C1OC
Molecular Formula	C8H12N2O
Wikipedia	2-isopropyl-3-methoxypyrazine

From Pubchem

Property Name	Property Value
Molecular Weight	152.197
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	117.0
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 D Q 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 B E g A I V A C A E A A D Q Q A A A A A A 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 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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9797
Human Intestinal Absorption	HIA+	0.9780
Caco-2 Permeability	Caco2+	0.6930
P-glycoprotein Substrate	Non-substrate	0.6609
P-glycoprotein Inhibitor	Non-inhibitor	0.9059
P-glycoprotein Inhibitor	Non-inhibitor	0.9959
Renal Organic Cation Transporter	Non-inhibitor	0.9061
Distribution
Subcellular localization	Mitochondria	0.8318
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8120
CYP450 2D6 Substrate	Non-substrate	0.6356
CYP450 3A4 Substrate	Substrate	0.5182
CYP450 1A2 Inhibitor	Inhibitor	0.6298
CYP450 2C9 Inhibitor	Non-inhibitor	0.9728
CYP450 2D6 Inhibitor	Non-inhibitor	0.9687
CYP450 2C19 Inhibitor	Non-inhibitor	0.7471
CYP450 3A4 Inhibitor	Non-inhibitor	0.9116
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8052
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9875
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9194
AMES Toxicity	Non AMES toxic	0.7730
Carcinogens	Non-carcinogens	0.9563
Fish Toxicity	Low FHMT	0.8182
Tetrahymena Pyriformis Toxicity	Low TPT	0.9215
Honey Bee Toxicity	Low HBT	0.5098
Biodegradation	Not ready biodegradable	0.9767
Acute Oral Toxicity	III	0.6853
Carcinogenicity (Three-class)	Non-required	0.6616

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-1.0990	LogS
Caco-2 Permeability	1.7158	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2875	LD50, mol/kg
Fish Toxicity	2.0367	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0675	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.

From ClassyFire

From T3DB