2,5-Dimethyl-4-ethylthiazole

Chemical name	2,5-Dimethyl-4-ethylthiazole
CAS number	32272-57-4
Flavouring type	substances
FL No.	15.061
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	36098
IUPAC Name	4-ethyl-2,5-dimethyl-1,3-thiazole
InChI	InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
InChI Key	ZJGXJKFDKNNBTK-UHFFFAOYSA-N
Canonical SMILES	CCC1=C(SC(=N1)C)C
Molecular Formula	C7H11NS
Wikipedia	2,5-dimethyl-4-ethylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	141.232
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	94.9
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 A C g R I I E A i k A Q R g R A A A 8 K B h C D g A G B Q w Q A g A I A J g A A A E A A A g A A D o 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	141.061
Exact Mass	141.061
XLogP3	None
XLogP3-AA	2.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9889
Human Intestinal Absorption	HIA+	0.9841
Caco-2 Permeability	Caco2+	0.5694
P-glycoprotein Substrate	Non-substrate	0.7185
P-glycoprotein Inhibitor	Non-inhibitor	0.7835
P-glycoprotein Inhibitor	Non-inhibitor	0.9858
Renal Organic Cation Transporter	Non-inhibitor	0.8202
Distribution
Subcellular localization	Lysosome	0.4644
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8001
CYP450 2D6 Substrate	Non-substrate	0.8314
CYP450 3A4 Substrate	Non-substrate	0.6402
CYP450 1A2 Inhibitor	Inhibitor	0.7981
CYP450 2C9 Inhibitor	Inhibitor	0.5349
CYP450 2D6 Inhibitor	Non-inhibitor	0.7073
CYP450 2C19 Inhibitor	Inhibitor	0.6976
CYP450 3A4 Inhibitor	Non-inhibitor	0.9662
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6066
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9884
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8946
AMES Toxicity	Non AMES toxic	0.6033
Carcinogens	Non-carcinogens	0.8257
Fish Toxicity	High FHMT	0.8680
Tetrahymena Pyriformis Toxicity	High TPT	0.9559
Honey Bee Toxicity	High HBT	0.5915
Biodegradation	Not ready biodegradable	0.8673
Acute Oral Toxicity	III	0.4996
Carcinogenicity (Three-class)	Non-required	0.4776

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5409	LogS
Caco-2 Permeability	1.4810	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4958	LD50, mol/kg
Fish Toxicity	1.3753	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7316	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	2,4,5-trisubstituted thiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,4,5-trisubstituted 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 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.