2,5-Dimethyl-3-isopropylpyrazine

Chemical name	2,5-Dimethyl-3-isopropylpyrazine
CAS number	40790-20-3
COE number	11318
Flavouring type	substances
FL No.	14.101
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	518790
IUPAC Name	2,5-dimethyl-3-propan-2-ylpyrazine
InChI	InChI=1S/C9H14N2/c1-6(2)9-8(4)10-5-7(3)11-9/h5-6H,1-4H3
InChI Key	NJTFLPVGROFSPU-UHFFFAOYSA-N
Canonical SMILES	CC1=CN=C(C(=N1)C(C)C)C
Molecular Formula	C9H14N2

From Pubchem

Property Name	Property Value
Molecular Weight	150.225
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	123.0
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 D Q 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 A W A A 4 c A g A Y E J A g Q A U A A A g A A D I S A I A A A A 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 = =
Topological Polar Surface Area	25.8
Monoisotopic Mass	150.116
Exact Mass	150.116
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+	0.9765
Human Intestinal Absorption	HIA+	0.9774
Caco-2 Permeability	Caco2+	0.7281
P-glycoprotein Substrate	Non-substrate	0.6656
P-glycoprotein Inhibitor	Non-inhibitor	0.8188
P-glycoprotein Inhibitor	Non-inhibitor	0.9974
Renal Organic Cation Transporter	Non-inhibitor	0.8743
Distribution
Subcellular localization	Mitochondria	0.7999
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8461
CYP450 2D6 Substrate	Non-substrate	0.7984
CYP450 3A4 Substrate	Non-substrate	0.6941
CYP450 1A2 Inhibitor	Inhibitor	0.6363
CYP450 2C9 Inhibitor	Non-inhibitor	0.9353
CYP450 2D6 Inhibitor	Non-inhibitor	0.8956
CYP450 2C19 Inhibitor	Non-inhibitor	0.7014
CYP450 3A4 Inhibitor	Non-inhibitor	0.8223
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8038
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9818
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9183
AMES Toxicity	Non AMES toxic	0.9269
Carcinogens	Non-carcinogens	0.9080
Fish Toxicity	Low FHMT	0.5805
Tetrahymena Pyriformis Toxicity	Low TPT	0.5959
Honey Bee Toxicity	Low HBT	0.6060
Biodegradation	Not ready biodegradable	0.9820
Acute Oral Toxicity	III	0.8239
Carcinogenicity (Three-class)	Non-required	0.5515

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3308	LogS
Caco-2 Permeability	1.9056	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1981	LD50, mol/kg
Fish Toxicity	1.8031	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6735	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.