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

Mainterm	5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE MIXTURE WITH 2-METHYL-4-ISOTHIAZOLIN-3-ONE
CAS Reg.No.(or other ID)	55965-84-9
Regnum	175.105 176.170

From www.fda.gov

2D Structure
CID	41679
IUPAC Name	5-chloro-2-methyl-1,2-thiazol-3-one;2-methyl-1,2-thiazol-3-one
InChI	InChI=1S/C4H4ClNOS.C4H5NOS/c1-6-4(7)2-3(5)8-6;1-5-4(6)2-3-7-5/h2H,1H3;2-3H,1H3
InChI Key	QYYMDNHUJFIDDQ-UHFFFAOYSA-N
Canonical SMILES	CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl
Molecular Formula	C8H9ClN2O2S2
Wikipedia	5-chloro-2-methyl-1,2-thiazol-3-one;2-methyl-1,2-thiazol-3-one

From Pubchem

Property Name	Property Value
Molecular Weight	264.742
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	277.0
CACTVS Substructure Key Fingerprint	A A A D c c B z M A B k A A A A A A A A A A A A A A A A A Q I 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 F w A S C A A I A A A C I A C F S E A C A A A A A A A A I 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 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 A A A A = =
Topological Polar Surface Area	91.2
Monoisotopic Mass	263.979
Exact Mass	263.979
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9888
Human Intestinal Absorption	HIA+	0.9964
Caco-2 Permeability	Caco2+	0.5346
P-glycoprotein Substrate	Non-substrate	0.8361
P-glycoprotein Inhibitor	Non-inhibitor	0.9357
P-glycoprotein Inhibitor	Non-inhibitor	0.9954
Renal Organic Cation Transporter	Non-inhibitor	0.8819
Distribution
Subcellular localization	Mitochondria	0.6782
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6283
CYP450 2D6 Substrate	Non-substrate	0.8247
CYP450 3A4 Substrate	Substrate	0.5198
CYP450 1A2 Inhibitor	Non-inhibitor	0.5894
CYP450 2C9 Inhibitor	Non-inhibitor	0.5060
CYP450 2D6 Inhibitor	Non-inhibitor	0.8853
CYP450 2C19 Inhibitor	Inhibitor	0.5065
CYP450 3A4 Inhibitor	Non-inhibitor	0.8573
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7966
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9828
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8625
AMES Toxicity	AMES toxic	0.7023
Carcinogens	Non-carcinogens	0.8814
Fish Toxicity	High FHMT	0.7183
Tetrahymena Pyriformis Toxicity	High TPT	0.9080
Honey Bee Toxicity	Low HBT	0.7285
Biodegradation	Not ready biodegradable	0.9676
Acute Oral Toxicity	III	0.6783
Carcinogenicity (Three-class)	Non-required	0.5415

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8277	LogS
Caco-2 Permeability	1.3029	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4460	LD50, mol/kg
Fish Toxicity	1.7309	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5483	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	Thiazoles
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Not available
Substituents	Heteroaromatic compound - Thiazole - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.