2-Methyl-2-thiazoline

Chemical name	2-Methyl-2-thiazoline
CAS number	2346-00-1
Flavouring type	substances
FL No.	15.086
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	16867
IUPAC Name	2-methyl-4,5-dihydro-1,3-thiazole
InChI	InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
InChI Key	JUIQOABNSLTJSW-UHFFFAOYSA-N
Canonical SMILES	CC1=NCCS1
Molecular Formula	C4H7NS
Wikipedia	2-methyl-2-thiazoline

From Pubchem

Property Name	Property Value
Molecular Weight	101.167
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	77.6
CACTVS Substructure Key Fingerprint	A A A D c Y B i A 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 A Q A A A A A A A D F Q A S C A A I A A A g g A A A g B A A A E A A A A B 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 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 = =
Topological Polar Surface Area	37.7
Monoisotopic Mass	101.03
Exact Mass	101.03
XLogP3	None
XLogP3-AA	0.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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+	0.9800
Human Intestinal Absorption	HIA+	0.8446
Caco-2 Permeability	Caco2+	0.5426
P-glycoprotein Substrate	Non-substrate	0.6021
P-glycoprotein Inhibitor	Non-inhibitor	0.9296
P-glycoprotein Inhibitor	Non-inhibitor	0.9815
Renal Organic Cation Transporter	Inhibitor	0.6547
Distribution
Subcellular localization	Lysosome	0.7936
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7919
CYP450 2D6 Substrate	Non-substrate	0.6803
CYP450 3A4 Substrate	Non-substrate	0.6649
CYP450 1A2 Inhibitor	Inhibitor	0.6888
CYP450 2C9 Inhibitor	Non-inhibitor	0.8216
CYP450 2D6 Inhibitor	Non-inhibitor	0.6623
CYP450 2C19 Inhibitor	Non-inhibitor	0.6601
CYP450 3A4 Inhibitor	Non-inhibitor	0.9893
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7896
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9731
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9536
AMES Toxicity	Non AMES toxic	0.5848
Carcinogens	Non-carcinogens	0.9099
Fish Toxicity	Low FHMT	0.8488
Tetrahymena Pyriformis Toxicity	High TPT	0.7444
Honey Bee Toxicity	High HBT	0.5145
Biodegradation	Not ready biodegradable	0.9542
Acute Oral Toxicity	II	0.5411
Carcinogenicity (Three-class)	Non-required	0.4801

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9298	LogS
Caco-2 Permeability	1.2754	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7009	LD50, mol/kg
Fish Toxicity	2.4562	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7747	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolines
Subclass	Thiazolines
Intermediate Tree Nodes	Not available
Direct Parent	Thiazolines
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organonitrogen compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Meta-thiazoline - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.