5,6,7,8-Tetrahydro-5-methylquinoxaline

Chemical name	5,6,7,8-Tetrahydro-5-methylquinoxaline
CAS number	52517-54-1
Flavouring type	substances
FL No.	14.148
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	21036679
IUPAC Name	5-methyl-5,6,7,8-tetrahydroquinoxaline
InChI	InChI=1S/C9H12N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h5-7H,2-4H2,1H3
InChI Key	JPKFXMPIYYDRJK-UHFFFAOYSA-N
Canonical SMILES	CC1CCCC2=NC=CN=C12
Molecular Formula	C9H12N2

From Pubchem

Property Name	Property Value
Molecular Weight	148.209
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	136.0
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 8 Q A A A A A A A A A C x 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 I W A A 4 c A g A Y E J A k A C U A A A g g A D I S A M Q g A A O A A A A A A A A A A A A A A C A A A Q A Q A A A A A A A A A = =
Topological Polar Surface Area	25.8
Monoisotopic Mass	148.1
Exact Mass	148.1
XLogP3	None
XLogP3-AA	1.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9845
Human Intestinal Absorption	HIA+	0.9927
Caco-2 Permeability	Caco2+	0.5766
P-glycoprotein Substrate	Substrate	0.6019
P-glycoprotein Inhibitor	Non-inhibitor	0.5977
P-glycoprotein Inhibitor	Non-inhibitor	0.9388
Renal Organic Cation Transporter	Non-inhibitor	0.5363
Distribution
Subcellular localization	Mitochondria	0.4104
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8050
CYP450 2D6 Substrate	Non-substrate	0.6651
CYP450 3A4 Substrate	Non-substrate	0.6451
CYP450 1A2 Inhibitor	Inhibitor	0.7768
CYP450 2C9 Inhibitor	Non-inhibitor	0.9101
CYP450 2D6 Inhibitor	Non-inhibitor	0.8597
CYP450 2C19 Inhibitor	Non-inhibitor	0.8328
CYP450 3A4 Inhibitor	Non-inhibitor	0.8947
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6522
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9350
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6897
AMES Toxicity	AMES toxic	0.5512
Carcinogens	Non-carcinogens	0.9694
Fish Toxicity	High FHMT	0.7602
Tetrahymena Pyriformis Toxicity	High TPT	0.9640
Honey Bee Toxicity	Low HBT	0.7201
Biodegradation	Not ready biodegradable	0.9755
Acute Oral Toxicity	III	0.5703
Carcinogenicity (Three-class)	Non-required	0.7573

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0655	LogS
Caco-2 Permeability	1.3517	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2322	LD50, mol/kg
Fish Toxicity	1.5619	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2090	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 Hydrocarbon derivatives Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic 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.