2-n-octyl-4-isothiazolin-3-one

From www.fda.gov

2D Structure
CID	33528
IUPAC Name	2-octyl-1,2-thiazol-3-one
InChI	InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
InChI Key	JPMIIZHYYWMHDT-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCN1C(=O)C=CS1
Molecular Formula	C11H19NOS
Wikipedia	octhilinone

From Pubchem

Property Name	Property Value
Molecular Weight	213.339
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	204.0
CACTVS Substructure Key Fingerprint	A A A D c e B y 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 D 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 I A g A A E A A A A B g C A A I 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	213.119
Exact Mass	213.119
XLogP3	None
XLogP3-AA	3.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9953
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5392
P-glycoprotein Substrate	Non-substrate	0.5610
P-glycoprotein Inhibitor	Non-inhibitor	0.8318
P-glycoprotein Inhibitor	Non-inhibitor	0.9271
Renal Organic Cation Transporter	Non-inhibitor	0.6204
Distribution
Subcellular localization	Mitochondria	0.5311
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6692
CYP450 2D6 Substrate	Non-substrate	0.7465
CYP450 3A4 Substrate	Substrate	0.5525
CYP450 1A2 Inhibitor	Inhibitor	0.5275
CYP450 2C9 Inhibitor	Non-inhibitor	0.5077
CYP450 2D6 Inhibitor	Non-inhibitor	0.8162
CYP450 2C19 Inhibitor	Inhibitor	0.5744
CYP450 3A4 Inhibitor	Inhibitor	0.7960
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5975
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9217
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7860
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.9077
Fish Toxicity	High FHMT	0.9643
Tetrahymena Pyriformis Toxicity	High TPT	0.9382
Honey Bee Toxicity	Low HBT	0.6828
Biodegradation	Not ready biodegradable	0.9348
Acute Oral Toxicity	III	0.7797
Carcinogenicity (Three-class)	Non-required	0.5932

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8334	LogS
Caco-2 Permeability	1.1653	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5578	LD50, mol/kg
Fish Toxicity	1.4097	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5019	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.