4,5-Dimethyl-2-ethylthiazole

Chemical name	4,5-Dimethyl-2-ethylthiazole
CAS number	873-64-3
Flavouring type	substances
FL No.	15.058
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	522877
IUPAC Name	2-ethyl-4,5-dimethyl-1,3-thiazole
InChI	InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
InChI Key	BVOKJOZBJOWZNJ-UHFFFAOYSA-N
Canonical SMILES	CCC1=NC(=C(S1)C)C
Molecular Formula	C7H11NS
Wikipedia	4,5-dimethyl-2-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 B C D g A G B Q w Q A A A A A B g A A A E A A A A A A D 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	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+	0.9894
Human Intestinal Absorption	HIA+	0.9820
Caco-2 Permeability	Caco2+	0.5644
P-glycoprotein Substrate	Non-substrate	0.7728
P-glycoprotein Inhibitor	Non-inhibitor	0.7787
P-glycoprotein Inhibitor	Non-inhibitor	0.9845
Renal Organic Cation Transporter	Non-inhibitor	0.8403
Distribution
Subcellular localization	Lysosome	0.3759
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8138
CYP450 2D6 Substrate	Non-substrate	0.8444
CYP450 3A4 Substrate	Non-substrate	0.6478
CYP450 1A2 Inhibitor	Inhibitor	0.8137
CYP450 2C9 Inhibitor	Inhibitor	0.5223
CYP450 2D6 Inhibitor	Non-inhibitor	0.7088
CYP450 2C19 Inhibitor	Inhibitor	0.7325
CYP450 3A4 Inhibitor	Non-inhibitor	0.9608
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7302
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9854
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8905
AMES Toxicity	Non AMES toxic	0.5559
Carcinogens	Non-carcinogens	0.8083
Fish Toxicity	High FHMT	0.7059
Tetrahymena Pyriformis Toxicity	High TPT	0.9303
Honey Bee Toxicity	High HBT	0.5928
Biodegradation	Not ready biodegradable	0.8766
Acute Oral Toxicity	III	0.6219
Carcinogenicity (Three-class)	Non-required	0.4405

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2653	LogS
Caco-2 Permeability	1.4755	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4360	LD50, mol/kg
Fish Toxicity	1.5486	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5344	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.