2-Ethylpyridine

Chemical name	2-Ethylpyridine
CAS number	100-71-0
COE number	11767
Flavouring type	substances
FL No.	14.115
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	7523
IUPAC Name	2-ethylpyridine
InChI	InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3
InChI Key	NRGGMCIBEHEAIL-UHFFFAOYSA-N
Canonical SMILES	CCC1=CC=CC=N1
Molecular Formula	C7H9N
Wikipedia	2-ethylpyridine

From Pubchem

Property Name	Property Value
Molecular Weight	107.156
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	61.4
CACTVS Substructure Key Fingerprint	A A A D c c B 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 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 C A j B F g Q + g J I I E A C g A T R n R A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c Q g 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 A A A = =
Topological Polar Surface Area	12.9
Monoisotopic Mass	107.073
Exact Mass	107.073
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9804
Human Intestinal Absorption	HIA+	0.9961
Caco-2 Permeability	Caco2+	0.8583
P-glycoprotein Substrate	Non-substrate	0.7211
P-glycoprotein Inhibitor	Non-inhibitor	0.9686
P-glycoprotein Inhibitor	Non-inhibitor	0.9969
Renal Organic Cation Transporter	Non-inhibitor	0.7629
Distribution
Subcellular localization	Mitochondria	0.4377
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8125
CYP450 2D6 Substrate	Non-substrate	0.7397
CYP450 3A4 Substrate	Non-substrate	0.7769
CYP450 1A2 Inhibitor	Inhibitor	0.8354
CYP450 2C9 Inhibitor	Non-inhibitor	0.7887
CYP450 2D6 Inhibitor	Non-inhibitor	0.7199
CYP450 2C19 Inhibitor	Non-inhibitor	0.7510
CYP450 3A4 Inhibitor	Non-inhibitor	0.9592
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8194
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9299
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9506
AMES Toxicity	Non AMES toxic	0.9673
Carcinogens	Non-carcinogens	0.8247
Fish Toxicity	Low FHMT	0.7653
Tetrahymena Pyriformis Toxicity	High TPT	0.8068
Honey Bee Toxicity	Low HBT	0.5442
Biodegradation	Not ready biodegradable	0.5889
Acute Oral Toxicity	III	0.7942
Carcinogenicity (Three-class)	Non-required	0.6417

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.4476	LogS
Caco-2 Permeability	1.7584	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1192	LD50, mol/kg
Fish Toxicity	2.4918	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1659	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Pyridines and derivatives
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridine - 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 pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.