4,5-dichloro- 2-n-octyl-3(2H-isothiazolone

Mainterm	4,5-dichloro- 2-n-octyl-3(2H-isothiazolone
CAS Reg.No.(or other ID)	64359-81-5
Regnum

From www.fda.gov

2D Structure
CID	91688
IUPAC Name	4,5-dichloro-2-octyl-1,2-thiazol-3-one
InChI	InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
InChI Key	PORQOHRXAJJKGK-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl
Molecular Formula	C11H17Cl2NOS
Wikipedia	4,5-dichloro-2-octyl-3-isothiazolone

From Pubchem

Property Name	Property Value
Molecular Weight	282.223
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	281.0
CACTVS Substructure Key Fingerprint	A A A D c e B y I A B G A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H g Y A Q A A A C A L B w A Q C A A I A A A C I A A F Q E A C A A A A A A A A A A A A I A E B A A A I A g A B E A A A A B g C A A A E Q g 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 A A A A A = =
Topological Polar Surface Area	45.6
Monoisotopic Mass	281.041
Exact Mass	281.041
XLogP3	None
XLogP3-AA	5.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	1.0000
Caco-2 Permeability	Caco2+	0.5085
P-glycoprotein Substrate	Non-substrate	0.5644
P-glycoprotein Inhibitor	Non-inhibitor	0.8268
P-glycoprotein Inhibitor	Non-inhibitor	0.9230
Renal Organic Cation Transporter	Non-inhibitor	0.6059
Distribution
Subcellular localization	Mitochondria	0.4604
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6831
CYP450 2D6 Substrate	Non-substrate	0.7710
CYP450 3A4 Substrate	Substrate	0.6279
CYP450 1A2 Inhibitor	Inhibitor	0.6370
CYP450 2C9 Inhibitor	Inhibitor	0.5122
CYP450 2D6 Inhibitor	Non-inhibitor	0.7835
CYP450 2C19 Inhibitor	Inhibitor	0.6867
CYP450 3A4 Inhibitor	Inhibitor	0.5958
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5709
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8936
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6838
AMES Toxicity	Non AMES toxic	0.7299
Carcinogens	Non-carcinogens	0.8729
Fish Toxicity	High FHMT	0.9884
Tetrahymena Pyriformis Toxicity	High TPT	0.9850
Honey Bee Toxicity	Low HBT	0.7616
Biodegradation	Not ready biodegradable	0.9887
Acute Oral Toxicity	III	0.7303
Carcinogenicity (Three-class)	Non-required	0.5881

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4752	LogS
Caco-2 Permeability	1.0279	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5780	LD50, mol/kg
Fish Toxicity	1.3822	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5766	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Aryl halides
Subclass	Aryl chlorides
Intermediate Tree Nodes	Not available
Direct Parent	Aryl chlorides
Alternative Parents	Organopnictogen compounds Azacyclic compounds Organonitrogen compounds Thiazoles Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Vinylogous halides Heteroaromatic compounds Organochlorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl chloride - Azole - Thiazole - Vinylogous halide - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.