5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE

Mainterm	5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE
CAS Reg.No.(or other ID)	26172-55-4
Regnum	175.105 175.300 175.320 176.170

From www.fda.gov

2D Structure
CID	33344
IUPAC Name	5-chloro-2-methyl-1,2-thiazol-3-one
InChI	InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
InChI Key	DHNRXBZYEKSXIM-UHFFFAOYSA-N
Canonical SMILES	CN1C(=O)C=C(S1)Cl
Molecular Formula	C4H4ClNOS
Wikipedia	methylchloroisothiazolinone

From Pubchem

Property Name	Property Value
Molecular Weight	149.592
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	156.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i I A B E 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 K B w A Q C A A I A A A C I A C F S E A C A A A A A A A A A A A A I A E A A A A A A A A A A A A A A A g 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 A A A A A A = =
Topological Polar Surface Area	45.6
Monoisotopic Mass	148.97
Exact Mass	148.97
XLogP3	None
XLogP3-AA	0.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9919
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5549
P-glycoprotein Substrate	Non-substrate	0.8525
P-glycoprotein Inhibitor	Non-inhibitor	0.9457
P-glycoprotein Inhibitor	Non-inhibitor	0.9965
Renal Organic Cation Transporter	Non-inhibitor	0.8213
Distribution
Subcellular localization	Mitochondria	0.5380
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6245
CYP450 2D6 Substrate	Non-substrate	0.8290
CYP450 3A4 Substrate	Substrate	0.5496
CYP450 1A2 Inhibitor	Inhibitor	0.6742
CYP450 2C9 Inhibitor	Non-inhibitor	0.5589
CYP450 2D6 Inhibitor	Non-inhibitor	0.8644
CYP450 2C19 Inhibitor	Inhibitor	0.5619
CYP450 3A4 Inhibitor	Non-inhibitor	0.8065
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6255
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9773
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8779
AMES Toxicity	AMES toxic	0.9107
Carcinogens	Non-carcinogens	0.9175
Fish Toxicity	High FHMT	0.8486
Tetrahymena Pyriformis Toxicity	High TPT	0.8738
Honey Bee Toxicity	Low HBT	0.6593
Biodegradation	Not ready biodegradable	0.9545
Acute Oral Toxicity	III	0.7100
Carcinogenicity (Three-class)	Non-required	0.5412

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4914	LogS
Caco-2 Permeability	1.3946	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3379	LD50, mol/kg
Fish Toxicity	1.8988	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3140	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.