2,3,5,6-TETRACHLORO-4-(METHYLSULFINYL) PYRIDINE

Mainterm	2,3,5,6-TETRACHLORO-4-(METHYLSULFINYL) PYRIDINE
CAS Reg.No.(or other ID)	10419-97-3
Regnum	175.105

From www.fda.gov

2D Structure
CID	57488627
IUPAC Name	2,3,5,6-tetrachloro-4-methylsulfinylpyridine
InChI	InChI=1S/C6H3Cl4NOS/c1-13(12)4-2(7)5(9)11-6(10)3(4)8/h1H3
InChI Key	LLIGYFMMLRXXKF-UHFFFAOYSA-N
Canonical SMILES	CS(=O)C1=C(C(=NC(=C1Cl)Cl)Cl)Cl
Molecular Formula	C6H3Cl4NOS
Wikipedia	2,3,5,6-tetrachloro-4-(methylsulfinyl)pyridine

From Pubchem

Property Name	Property Value
Molecular Weight	278.956
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	203.0
CACTVS Substructure Key Fingerprint	A A A D c Q B i I A B H 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 Y A A A A A C A I B U i C C g Z I I E A q g A A B g R E D C g C A h D D A A m n A g R p g I I G L h k p H E I A x g g A D I y A Y 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	49.2
Monoisotopic Mass	276.869
Exact Mass	278.866
XLogP3	None
XLogP3-AA	3.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9730
Human Intestinal Absorption	HIA+	0.9881
Caco-2 Permeability	Caco2+	0.6669
P-glycoprotein Substrate	Non-substrate	0.8795
P-glycoprotein Inhibitor	Non-inhibitor	0.8952
P-glycoprotein Inhibitor	Non-inhibitor	1.0000
Renal Organic Cation Transporter	Non-inhibitor	0.7890
Distribution
Subcellular localization	Lysosome	0.6396
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7501
CYP450 2D6 Substrate	Non-substrate	0.6935
CYP450 3A4 Substrate	Non-substrate	0.5777
CYP450 1A2 Inhibitor	Inhibitor	0.7270
CYP450 2C9 Inhibitor	Inhibitor	0.6906
CYP450 2D6 Inhibitor	Non-inhibitor	0.9049
CYP450 2C19 Inhibitor	Inhibitor	0.6755
CYP450 3A4 Inhibitor	Non-inhibitor	0.7491
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5457
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9396
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9250
AMES Toxicity	Non AMES toxic	0.7913
Carcinogens	Non-carcinogens	0.8199
Fish Toxicity	High FHMT	0.5000
Tetrahymena Pyriformis Toxicity	Low TPT	0.6084
Honey Bee Toxicity	High HBT	0.5064
Biodegradation	Not ready biodegradable	0.9704
Acute Oral Toxicity	III	0.5200
Carcinogenicity (Three-class)	Non-required	0.6647

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8535	LogS
Caco-2 Permeability	1.7284	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1955	LD50, mol/kg
Fish Toxicity	2.1154	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1370	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Halopyridines
Intermediate Tree Nodes	Not available
Direct Parent	Polyhalopyridines
Alternative Parents	2-halopyridines Organonitrogen compounds Sulfoxides Hydrocarbon derivatives Organochlorides Aryl chlorides Organic oxides Sulfinyl compounds Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Sulfoxide - Sulfinyl compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.