2-METHYL-4-ISOTHIAZOLIN-3-ONE

From www.fda.gov

2D Structure
CID	39800
IUPAC Name	2-methyl-1,2-thiazol-3-one
InChI	InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
InChI Key	BEGLCMHJXHIJLR-UHFFFAOYSA-N
Canonical SMILES	CN1C(=O)C=CS1
Molecular Formula	C4H5NOS
Wikipedia	2-methyl-4-isothiazolin-3-one calcium chloride

From Pubchem

Property Name	Property Value
Molecular Weight	115.15
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	121.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i I A B A 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 Q A Q A A A C A C 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	45.6
Monoisotopic Mass	115.009
Exact Mass	115.009
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9949
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5923
P-glycoprotein Substrate	Non-substrate	0.8491
P-glycoprotein Inhibitor	Non-inhibitor	0.9286
P-glycoprotein Inhibitor	Non-inhibitor	0.9956
Renal Organic Cation Transporter	Non-inhibitor	0.8347
Distribution
Subcellular localization	Mitochondria	0.6594
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6125
CYP450 2D6 Substrate	Non-substrate	0.8302
CYP450 3A4 Substrate	Non-substrate	0.5236
CYP450 1A2 Inhibitor	Inhibitor	0.5587
CYP450 2C9 Inhibitor	Non-inhibitor	0.6916
CYP450 2D6 Inhibitor	Non-inhibitor	0.8578
CYP450 2C19 Inhibitor	Non-inhibitor	0.6662
CYP450 3A4 Inhibitor	Non-inhibitor	0.6868
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7666
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9837
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9187
AMES Toxicity	AMES toxic	0.5274
Carcinogens	Non-carcinogens	0.9482
Fish Toxicity	High FHMT	0.6275
Tetrahymena Pyriformis Toxicity	High TPT	0.5780
Honey Bee Toxicity	Low HBT	0.5869
Biodegradation	Not ready biodegradable	0.7026
Acute Oral Toxicity	III	0.6699
Carcinogenicity (Three-class)	Non-required	0.5146

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0885	LogS
Caco-2 Permeability	1.4809	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2648	LD50, mol/kg
Fish Toxicity	2.1291	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0139	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	Aromatic heteromonocyclic compounds
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.