3,6-DIMETHYL-2-ISOBUTYLPYRAZINE

From www.fda.gov

2D Structure
CID	520585
IUPAC Name	2,5-dimethyl-3-(2-methylpropyl)pyrazine
InChI	InChI=1S/C10H16N2/c1-7(2)5-10-9(4)11-6-8(3)12-10/h6-7H,5H2,1-4H3
InChI Key	KEJOEQXAEQCAKT-UHFFFAOYSA-N
Canonical SMILES	CC1=CN=C(C(=N1)CC(C)C)C
Molecular Formula	C10H16N2
Wikipedia	2-isobutyl-3,6-dimethyl-pyrazine

From Pubchem

Property Name	Property Value
Molecular Weight	164.252
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	134.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 k Q C U A A A g g A D I S A M Q 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	164.131
Exact Mass	164.131
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9854
Human Intestinal Absorption	HIA+	0.9749
Caco-2 Permeability	Caco2+	0.7066
P-glycoprotein Substrate	Non-substrate	0.5172
P-glycoprotein Inhibitor	Non-inhibitor	0.7056
P-glycoprotein Inhibitor	Non-inhibitor	0.9916
Renal Organic Cation Transporter	Non-inhibitor	0.7692
Distribution
Subcellular localization	Mitochondria	0.4932
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8358
CYP450 2D6 Substrate	Non-substrate	0.6144
CYP450 3A4 Substrate	Non-substrate	0.6177
CYP450 1A2 Inhibitor	Inhibitor	0.6195
CYP450 2C9 Inhibitor	Non-inhibitor	0.9263
CYP450 2D6 Inhibitor	Non-inhibitor	0.8542
CYP450 2C19 Inhibitor	Non-inhibitor	0.8656
CYP450 3A4 Inhibitor	Non-inhibitor	0.9387
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8906
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9751
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8780
AMES Toxicity	Non AMES toxic	0.8481
Carcinogens	Non-carcinogens	0.9053
Fish Toxicity	High FHMT	0.7163
Tetrahymena Pyriformis Toxicity	High TPT	0.8316
Honey Bee Toxicity	Low HBT	0.6655
Biodegradation	Not ready biodegradable	0.9802
Acute Oral Toxicity	III	0.5482
Carcinogenicity (Three-class)	Non-required	0.6237

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1634	LogS
Caco-2 Permeability	1.7081	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3565	LD50, mol/kg
Fish Toxicity	1.3500	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1278	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.