2-Ethylthiazole

Chemical name	2-Ethylthiazole
CAS number	15679-09-1
Flavouring type	substances
FL No.	15.071
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	85053
IUPAC Name	2-ethyl-1,3-thiazole
InChI	InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
InChI Key	CGZDWVZMOMDGBN-UHFFFAOYSA-N
Canonical SMILES	CCC1=NC=CS1
Molecular Formula	C5H7NS
Wikipedia	2-ethylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	113.178
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	56.0
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 W A A A A A A A A A A A A A A A A A B g A A A H A Q A A A A A C A D F Q g S u g R I I E A i k A B A n R A A A 8 K B R C j h I Q A w 4 I A A A A A A g A A A E A A A A A A C 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	41.1
Monoisotopic Mass	113.03
Exact Mass	113.03
XLogP3	None
XLogP3-AA	1.8
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+	0.9841
Human Intestinal Absorption	HIA+	0.9918
Caco-2 Permeability	Caco2+	0.5360
P-glycoprotein Substrate	Non-substrate	0.7726
P-glycoprotein Inhibitor	Non-inhibitor	0.9143
P-glycoprotein Inhibitor	Non-inhibitor	0.9916
Renal Organic Cation Transporter	Non-inhibitor	0.8153
Distribution
Subcellular localization	Lysosome	0.4201
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7958
CYP450 2D6 Substrate	Non-substrate	0.8701
CYP450 3A4 Substrate	Non-substrate	0.7697
CYP450 1A2 Inhibitor	Inhibitor	0.8454
CYP450 2C9 Inhibitor	Non-inhibitor	0.5652
CYP450 2D6 Inhibitor	Non-inhibitor	0.6451
CYP450 2C19 Inhibitor	Inhibitor	0.7479
CYP450 3A4 Inhibitor	Non-inhibitor	0.9809
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6532
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9808
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9580
AMES Toxicity	Non AMES toxic	0.6257
Carcinogens	Non-carcinogens	0.8294
Fish Toxicity	High FHMT	0.7246
Tetrahymena Pyriformis Toxicity	High TPT	0.8901
Honey Bee Toxicity	High HBT	0.6273
Biodegradation	Not ready biodegradable	0.7017
Acute Oral Toxicity	III	0.7026
Carcinogenicity (Three-class)	Non-required	0.4600

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9786	LogS
Caco-2 Permeability	1.3458	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2962	LD50, mol/kg
Fish Toxicity	2.0744	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3895	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	Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Thiazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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.