2-Hexylpyridine

Chemical name	2-Hexylpyridine
CAS number	1129-69-7
Flavouring type	substances
FL No.	14.117
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	70797
IUPAC Name	2-hexylpyridine
InChI	InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3
InChI Key	NZLJDTKLZIMONR-UHFFFAOYSA-N
Canonical SMILES	CCCCCCC1=CC=CC=N1
Molecular Formula	C11H17N

From Pubchem

Property Name	Property Value
Molecular Weight	163.264
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Complexity	101.0
CACTVS Substructure Key Fingerprint	A A A D c e B y 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 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 A A = =
Topological Polar Surface Area	12.9
Monoisotopic Mass	163.136
Exact Mass	163.136
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+	0.9838
Human Intestinal Absorption	HIA+	0.9965
Caco-2 Permeability	Caco2+	0.7740
P-glycoprotein Substrate	Non-substrate	0.5684
P-glycoprotein Inhibitor	Non-inhibitor	0.9265
P-glycoprotein Inhibitor	Non-inhibitor	0.9817
Renal Organic Cation Transporter	Non-inhibitor	0.6367
Distribution
Subcellular localization	Lysosome	0.4107
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8202
CYP450 2D6 Substrate	Non-substrate	0.6311
CYP450 3A4 Substrate	Non-substrate	0.7403
CYP450 1A2 Inhibitor	Inhibitor	0.7673
CYP450 2C9 Inhibitor	Non-inhibitor	0.7744
CYP450 2D6 Inhibitor	Non-inhibitor	0.7215
CYP450 2C19 Inhibitor	Non-inhibitor	0.6644
CYP450 3A4 Inhibitor	Non-inhibitor	0.9631
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7387
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8192
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7943
AMES Toxicity	Non AMES toxic	0.9075
Carcinogens	Non-carcinogens	0.9206
Fish Toxicity	High FHMT	0.8134
Tetrahymena Pyriformis Toxicity	High TPT	0.9973
Honey Bee Toxicity	Low HBT	0.6340
Biodegradation	Not ready biodegradable	0.6654
Acute Oral Toxicity	III	0.6083
Carcinogenicity (Three-class)	Non-required	0.6778

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9819	LogS
Caco-2 Permeability	1.4523	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1376	LD50, mol/kg
Fish Toxicity	0.7538	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4450	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.