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

Mainterm	2,3,5,6-TETRACHLORO-4-(METHYLSULFONYL) PYRIDINE
CAS Reg.No.(or other ID)	13108-52-6
Regnum	175.105

From www.fda.gov

2D Structure
CID	61579
IUPAC Name	2,3,5,6-tetrachloro-4-methylsulfonylpyridine
InChI	InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3
InChI Key	NMCCNOZOBBWFMN-UHFFFAOYSA-N
Canonical SMILES	CS(=O)(=O)C1=C(C(=NC(=C1Cl)Cl)Cl)Cl
Molecular Formula	C6H3Cl4NO2S
Wikipedia	2,3,5,6-tetrachloro-4-(methylsulfonyl)pyridine

From Pubchem

Property Name	Property Value
Molecular Weight	294.955
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	289.0
CACTVS Substructure Key Fingerprint	A A A D c Q B i M 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 H 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	55.4
Monoisotopic Mass	292.864
Exact Mass	294.861
XLogP3	None
XLogP3-AA	3.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9629
Human Intestinal Absorption	HIA+	0.9599
Caco-2 Permeability	Caco2+	0.7297
P-glycoprotein Substrate	Non-substrate	0.8731
P-glycoprotein Inhibitor	Non-inhibitor	0.9081
P-glycoprotein Inhibitor	Non-inhibitor	1.0000
Renal Organic Cation Transporter	Non-inhibitor	0.8450
Distribution
Subcellular localization	Lysosome	0.4475
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6810
CYP450 2D6 Substrate	Substrate	0.5560
CYP450 3A4 Substrate	Non-substrate	0.5688
CYP450 1A2 Inhibitor	Inhibitor	0.7214
CYP450 2C9 Inhibitor	Inhibitor	0.7701
CYP450 2D6 Inhibitor	Non-inhibitor	0.9052
CYP450 2C19 Inhibitor	Inhibitor	0.8483
CYP450 3A4 Inhibitor	Non-inhibitor	0.8022
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9654
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9160
AMES Toxicity	Non AMES toxic	0.8266
Carcinogens	Non-carcinogens	0.7619
Fish Toxicity	Low FHMT	0.7459
Tetrahymena Pyriformis Toxicity	Low TPT	0.6677
Honey Bee Toxicity	Low HBT	0.5749
Biodegradation	Not ready biodegradable	0.8996
Acute Oral Toxicity	III	0.5095
Carcinogenicity (Three-class)	Non-required	0.6649

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2466	LogS
Caco-2 Permeability	1.5223	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1377	LD50, mol/kg
Fish Toxicity	1.8849	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3982	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	Organopnictogen compounds 2-halopyridines Organonitrogen compounds Hydrocarbon derivatives Organochlorides Aryl chlorides Organic oxides Heteroaromatic compounds Sulfones Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Sulfone - Sulfonyl - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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.