2-Methylpyridine

Chemical name	2-Methylpyridine
CAS number	109-06-8
COE number	11415
Flavouring type	substances
FL No.	14.134
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	7975
IUPAC Name	2-methylpyridine
InChI	InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
InChI Key	BSKHPKMHTQYZBB-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=CC=N1
Molecular Formula	C6H7N
Wikipedia	α-picoline

From Pubchem

Property Name	Property Value
Molecular Weight	93.129
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	52.1
CACTVS Substructure Key Fingerprint	A A A D c Y 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 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 A = =
Topological Polar Surface Area	12.9
Monoisotopic Mass	93.058
Exact Mass	93.058
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9841
Human Intestinal Absorption	HIA+	0.9936
Caco-2 Permeability	Caco2+	0.8850
P-glycoprotein Substrate	Non-substrate	0.7987
P-glycoprotein Inhibitor	Non-inhibitor	0.9832
P-glycoprotein Inhibitor	Non-inhibitor	0.9974
Renal Organic Cation Transporter	Non-inhibitor	0.8287
Distribution
Subcellular localization	Mitochondria	0.4793
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8008
CYP450 2D6 Substrate	Non-substrate	0.8554
CYP450 3A4 Substrate	Non-substrate	0.7863
CYP450 1A2 Inhibitor	Non-inhibitor	0.5000
CYP450 2C9 Inhibitor	Non-inhibitor	0.7355
CYP450 2D6 Inhibitor	Non-inhibitor	0.7514
CYP450 2C19 Inhibitor	Non-inhibitor	0.6506
CYP450 3A4 Inhibitor	Non-inhibitor	0.9606
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9201
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9557
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9593
AMES Toxicity	Non AMES toxic	0.9550
Carcinogens	Non-carcinogens	0.8944
Fish Toxicity	Low FHMT	0.7971
Tetrahymena Pyriformis Toxicity	Low TPT	0.5476
Honey Bee Toxicity	Low HBT	0.5104
Biodegradation	Not ready biodegradable	0.5483
Acute Oral Toxicity	III	0.7227
Carcinogenicity (Three-class)	Non-required	0.5595

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.8707	LogS
Caco-2 Permeability	1.8687	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1025	LD50, mol/kg
Fish Toxicity	2.7084	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4895	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Methylpyridines
Intermediate Tree Nodes	Not available
Direct Parent	Methylpyridines
Alternative Parents	Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Methylpyridine - 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 methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.