2,3-Dimethylquinoxaline

Chemical name	2,3-Dimethylquinoxaline
CAS number	2379-55-7
Flavouring type	substances
FL No.	14.108
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	16925
IUPAC Name	2,3-dimethylquinoxaline
InChI	InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3
InChI Key	FKHNZQFCDGOQGV-UHFFFAOYSA-N
Canonical SMILES	CC1=NC2=CC=CC=C2N=C1C
Molecular Formula	C10H10N2
Wikipedia	2,3-dimethylquinoxaline

From Pubchem

Property Name	Property Value
Molecular Weight	158.204
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	140.0
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 8 A A A H A A A A A A A C A i B F g A y w L I I E A C g A S R i R A C C g C Q h E i A I m C A w d J g I Y O L A k Z G U I A h g g A D I y A c Q A A A A A A A A A A A A A C A A A A A A A A A A Q A A A A A A A A A = =
Topological Polar Surface Area	25.8
Monoisotopic Mass	158.084
Exact Mass	158.084
XLogP3	None
XLogP3-AA	2.0
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+	0.9809
Human Intestinal Absorption	HIA+	0.9900
Caco-2 Permeability	Caco2+	0.5716
P-glycoprotein Substrate	Non-substrate	0.5649
P-glycoprotein Inhibitor	Non-inhibitor	0.6242
P-glycoprotein Inhibitor	Non-inhibitor	0.9822
Renal Organic Cation Transporter	Non-inhibitor	0.8078
Distribution
Subcellular localization	Mitochondria	0.7328
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8371
CYP450 2D6 Substrate	Non-substrate	0.8310
CYP450 3A4 Substrate	Non-substrate	0.6954
CYP450 1A2 Inhibitor	Inhibitor	0.8545
CYP450 2C9 Inhibitor	Non-inhibitor	0.9294
CYP450 2D6 Inhibitor	Non-inhibitor	0.8575
CYP450 2C19 Inhibitor	Inhibitor	0.5577
CYP450 3A4 Inhibitor	Non-inhibitor	0.6338
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5444
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9735
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7771
AMES Toxicity	AMES toxic	0.6452
Carcinogens	Non-carcinogens	0.9379
Fish Toxicity	High FHMT	0.6025
Tetrahymena Pyriformis Toxicity	High TPT	0.8477
Honey Bee Toxicity	Low HBT	0.6137
Biodegradation	Not ready biodegradable	0.9920
Acute Oral Toxicity	III	0.7295
Carcinogenicity (Three-class)	Non-required	0.6985

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8094	LogS
Caco-2 Permeability	1.6774	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4973	LD50, mol/kg
Fish Toxicity	1.7841	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7847	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Not available
Direct Parent	Quinoxalines
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Benzenoids Heteroaromatic compounds Pyrazines Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinoxaline - Benzenoid - Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.