4-Methylpyridine

Chemical name	4-Methylpyridine
CAS number	108-89-4
COE number	11416
Flavouring type	substances
FL No.	14.136
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	7963
IUPAC Name	4-methylpyridine
InChI	InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
InChI Key	FKNQCJSGGFJEIZ-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=NC=C1
Molecular Formula	C6H7N
Wikipedia	4-methylpyridine

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	46.1
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 D A D B G g Q + g J I I E A C g A j B n R A C C g C A x A i A I 2 C A 4 Z J g I I G L A k Z G E I A h g g A D I y A Y Q A A A K 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+	0.9806
Human Intestinal Absorption	HIA+	0.9909
Caco-2 Permeability	Caco2+	0.9031
P-glycoprotein Substrate	Non-substrate	0.7840
P-glycoprotein Inhibitor	Non-inhibitor	0.9886
P-glycoprotein Inhibitor	Non-inhibitor	0.9969
Renal Organic Cation Transporter	Non-inhibitor	0.8296
Distribution
Subcellular localization	Mitochondria	0.5439
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8160
CYP450 2D6 Substrate	Non-substrate	0.8783
CYP450 3A4 Substrate	Non-substrate	0.8031
CYP450 1A2 Inhibitor	Inhibitor	0.5694
CYP450 2C9 Inhibitor	Non-inhibitor	0.6235
CYP450 2D6 Inhibitor	Non-inhibitor	0.7549
CYP450 2C19 Inhibitor	Non-inhibitor	0.6807
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8285
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9169
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9544
AMES Toxicity	Non AMES toxic	0.9682
Carcinogens	Non-carcinogens	0.8579
Fish Toxicity	Low FHMT	0.7849
Tetrahymena Pyriformis Toxicity	Low TPT	0.5345
Honey Bee Toxicity	High HBT	0.5387
Biodegradation	Ready biodegradable	0.6638
Acute Oral Toxicity	II	0.7657
Carcinogenicity (Three-class)	Warning	0.5115

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.8969	LogS
Caco-2 Permeability	1.9537	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2946	LD50, mol/kg
Fish Toxicity	2.4120	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4282	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.