2,3,6-TRIMETHYLPYRIDINE

From www.fda.gov

2D Structure
CID	15100
IUPAC Name	2,3,6-trimethylpyridine
InChI	InChI=1S/C8H11N/c1-6-4-5-7(2)9-8(6)3/h4-5H,1-3H3
InChI Key	UTBIMNXEDGNJFE-UHFFFAOYSA-N
Canonical SMILES	CC1=C(N=C(C=C1)C)C
Molecular Formula	C8H11N
Wikipedia	2,3,6-trimethylpyridine

From Pubchem

Property Name	Property Value
Molecular Weight	121.183
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	90.6
CACTVS Substructure Key Fingerprint	A A A D c c 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 D A i B H g A y g J I I E A C g A y R i R A C C g C A h A i A I m C A w 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 O 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	121.089
Exact Mass	121.089
XLogP3	None
XLogP3-AA	2.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9891
Human Intestinal Absorption	HIA+	0.9900
Caco-2 Permeability	Caco2+	0.8701
P-glycoprotein Substrate	Non-substrate	0.7992
P-glycoprotein Inhibitor	Non-inhibitor	0.9412
P-glycoprotein Inhibitor	Non-inhibitor	0.9971
Renal Organic Cation Transporter	Non-inhibitor	0.8591
Distribution
Subcellular localization	Mitochondria	0.5942
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8102
CYP450 2D6 Substrate	Non-substrate	0.7483
CYP450 3A4 Substrate	Non-substrate	0.6840
CYP450 1A2 Inhibitor	Inhibitor	0.6229
CYP450 2C9 Inhibitor	Non-inhibitor	0.7504
CYP450 2D6 Inhibitor	Non-inhibitor	0.6677
CYP450 2C19 Inhibitor	Inhibitor	0.6340
CYP450 3A4 Inhibitor	Non-inhibitor	0.8715
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7919
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9649
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9209
AMES Toxicity	Non AMES toxic	0.7384
Carcinogens	Non-carcinogens	0.8751
Fish Toxicity	Low FHMT	0.7391
Tetrahymena Pyriformis Toxicity	Low TPT	0.5160
Honey Bee Toxicity	Low HBT	0.5107
Biodegradation	Not ready biodegradable	0.7939
Acute Oral Toxicity	III	0.7653
Carcinogenicity (Three-class)	Non-required	0.5239

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4719	LogS
Caco-2 Permeability	2.0681	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2182	LD50, mol/kg
Fish Toxicity	1.6995	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0120	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.