PENTACHLOROPYRIDINE

From www.fda.gov

2D Structure
CID	16584
IUPAC Name	2,3,4,5,6-pentachloropyridine
InChI	InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8
InChI Key	DNDPLEAVNVOOQZ-UHFFFAOYSA-N
Canonical SMILES	C1(=C(C(=NC(=C1Cl)Cl)Cl)Cl)Cl
Molecular Formula	C5Cl5N
Wikipedia	pentachloropyridine

From Pubchem

Property Name	Property Value
Molecular Weight	251.312
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	129.0
CACTVS Substructure Key Fingerprint	A A A D c Q B i A A A 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 D A I A A A A A C A I B E i A A g J I I E A C g A A B g R A C C g C A h B C A A m m A g R p g I I G L B k p H E I A h 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	12.9
Monoisotopic Mass	248.847
Exact Mass	250.844
XLogP3	None
XLogP3-AA	4.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9906
Human Intestinal Absorption	HIA+	0.9890
Caco-2 Permeability	Caco2+	0.8687
P-glycoprotein Substrate	Non-substrate	0.8538
P-glycoprotein Inhibitor	Non-inhibitor	0.9684
P-glycoprotein Inhibitor	Non-inhibitor	1.0000
Renal Organic Cation Transporter	Non-inhibitor	0.8126
Distribution
Subcellular localization	Mitochondria	0.6288
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8458
CYP450 2D6 Substrate	Non-substrate	0.8228
CYP450 3A4 Substrate	Non-substrate	0.7102
CYP450 1A2 Inhibitor	Inhibitor	0.7711
CYP450 2C9 Inhibitor	Inhibitor	0.5057
CYP450 2D6 Inhibitor	Non-inhibitor	0.8764
CYP450 2C19 Inhibitor	Inhibitor	0.6645
CYP450 3A4 Inhibitor	Non-inhibitor	0.9406
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7418
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9484
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9240
AMES Toxicity	Non AMES toxic	0.6933
Carcinogens	Non-carcinogens	0.8836
Fish Toxicity	High FHMT	0.5433
Tetrahymena Pyriformis Toxicity	High TPT	0.8464
Honey Bee Toxicity	Low HBT	0.5903
Biodegradation	Not ready biodegradable	0.9159
Acute Oral Toxicity	III	0.8292
Carcinogenicity (Three-class)	Non-required	0.7283

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7036	LogS
Caco-2 Permeability	1.9548	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2563	LD50, mol/kg
Fish Toxicity	0.7756	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5193	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 Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Polyhalopyridine - 2-halopyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen 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.