4-Ethyl-5-methylthiazole

Chemical name	4-Ethyl-5-methylthiazole
CAS number	52414-91-2
Flavouring type	substances
FL No.	15.069
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	521384
IUPAC Name	4-ethyl-5-methyl-1,3-thiazole
InChI	InChI=1S/C6H9NS/c1-3-6-5(2)8-4-7-6/h4H,3H2,1-2H3
InChI Key	QCIOXFPPEGZRFY-UHFFFAOYSA-N
Canonical SMILES	CCC1=C(SC=N1)C
Molecular Formula	C6H9NS
Wikipedia	4-ethyl-5-methylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	127.205
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	74.9
CACTVS Substructure Key Fingerprint	A A A D c c 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 i B V g S G g R I I E A i k A Q R h R A A A 8 K B x C D g A W B Q 4 Q A g A I A J g A A A E A A A g A A B I C 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 = =
Topological Polar Surface Area	41.1
Monoisotopic Mass	127.046
Exact Mass	127.046
XLogP3	None
XLogP3-AA	2.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9856
Human Intestinal Absorption	HIA+	0.9896
Caco-2 Permeability	Caco2+	0.5849
P-glycoprotein Substrate	Non-substrate	0.7147
P-glycoprotein Inhibitor	Non-inhibitor	0.8578
P-glycoprotein Inhibitor	Non-inhibitor	0.9942
Renal Organic Cation Transporter	Non-inhibitor	0.8087
Distribution
Subcellular localization	Lysosome	0.4693
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8019
CYP450 2D6 Substrate	Non-substrate	0.8511
CYP450 3A4 Substrate	Non-substrate	0.7053
CYP450 1A2 Inhibitor	Inhibitor	0.8685
CYP450 2C9 Inhibitor	Inhibitor	0.5334
CYP450 2D6 Inhibitor	Non-inhibitor	0.6725
CYP450 2C19 Inhibitor	Inhibitor	0.7817
CYP450 3A4 Inhibitor	Non-inhibitor	0.9675
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6111
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9889
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9407
AMES Toxicity	Non AMES toxic	0.5476
Carcinogens	Non-carcinogens	0.8446
Fish Toxicity	High FHMT	0.9069
Tetrahymena Pyriformis Toxicity	High TPT	0.8823
Honey Bee Toxicity	High HBT	0.5716
Biodegradation	Not ready biodegradable	0.7738
Acute Oral Toxicity	III	0.6708
Carcinogenicity (Three-class)	Non-required	0.5405

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8787	LogS
Caco-2 Permeability	1.5137	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3966	LD50, mol/kg
Fish Toxicity	1.5429	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5818	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	4,5-disubstituted thiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	4,5-disubstituted 1,3-thiazole - Heteroaromatic compound - 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 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.