2-Isopropyl-3-methylthiopyrazine

Chemical name	2-Isopropyl-3-methylthiopyrazine
CAS number	67952-59-4
COE number	11342
Flavouring type	substances
FL No.	14.122
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	106216
IUPAC Name	2-methylsulfanyl-3-propan-2-ylpyrazine
InChI	InChI=1S/C8H12N2S/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
InChI Key	MUSIVZZZFRJWGI-UHFFFAOYSA-N
Canonical SMILES	CC(C)C1=NC=CN=C1SC
Molecular Formula	C8H12N2S
Wikipedia	2-isopropyl-3-methylthiopyrazine

From Pubchem

Property Name	Property Value
Molecular Weight	168.258
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 A A B 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 Q A A A A A D Q j B V g S u g R I I E A i g A R R n R A A A 0 C R x G j A I U B Q 4 c A g A Y E B g g A A U A A A A A A D A 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	51.1
Monoisotopic Mass	168.072
Exact Mass	168.072
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+	0.9606
Human Intestinal Absorption	HIA+	0.7354
Caco-2 Permeability	Caco2+	0.6424
P-glycoprotein Substrate	Non-substrate	0.7283
P-glycoprotein Inhibitor	Non-inhibitor	0.7683
P-glycoprotein Inhibitor	Non-inhibitor	0.9944
Renal Organic Cation Transporter	Non-inhibitor	0.8536
Distribution
Subcellular localization	Mitochondria	0.6992
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8437
CYP450 2D6 Substrate	Non-substrate	0.7848
CYP450 3A4 Substrate	Non-substrate	0.6876
CYP450 1A2 Inhibitor	Inhibitor	0.7409
CYP450 2C9 Inhibitor	Non-inhibitor	0.7371
CYP450 2D6 Inhibitor	Non-inhibitor	0.9031
CYP450 2C19 Inhibitor	Inhibitor	0.6319
CYP450 3A4 Inhibitor	Non-inhibitor	0.9701
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5291
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9940
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8884
AMES Toxicity	Non AMES toxic	0.8685
Carcinogens	Non-carcinogens	0.9260
Fish Toxicity	High FHMT	0.7285
Tetrahymena Pyriformis Toxicity	Low TPT	0.6977
Honey Bee Toxicity	High HBT	0.5649
Biodegradation	Not ready biodegradable	0.9959
Acute Oral Toxicity	III	0.7997
Carcinogenicity (Three-class)	Non-required	0.5651

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1865	LogS
Caco-2 Permeability	2.0563	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0036	LD50, mol/kg
Fish Toxicity	1.8099	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8858	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Aryl thioethers
Alternative Parents	Organopnictogen compounds Azacyclic compounds Sulfenyl compounds Alkylarylthioethers Hydrocarbon derivatives Heteroaromatic compounds Pyrazines Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl thioether - Alkylarylthioether - Pyrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.