2,5-Diethyl-4-methylthiazole

Chemical name	2,5-Diethyl-4-methylthiazole
CAS number	41981-71-9
Flavouring type	substances
FL No.	15.050
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	518856
IUPAC Name	2,5-diethyl-4-methyl-1,3-thiazole
InChI	InChI=1S/C8H13NS/c1-4-7-6(3)9-8(5-2)10-7/h4-5H2,1-3H3
InChI Key	AEVBKBWVXISVBJ-UHFFFAOYSA-N
Canonical SMILES	CCC1=C(N=C(S1)CC)C
Molecular Formula	C8H13NS
Wikipedia	2,5-diethyl-4-methylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	155.259
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	105.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 g A A E A A A g A A D o S 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	155.077
Exact Mass	155.077
XLogP3	None
XLogP3-AA	3.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9876
Human Intestinal Absorption	HIA+	0.9867
Caco-2 Permeability	Caco2+	0.5574
P-glycoprotein Substrate	Non-substrate	0.7344
P-glycoprotein Inhibitor	Non-inhibitor	0.7398
P-glycoprotein Inhibitor	Non-inhibitor	0.9729
Renal Organic Cation Transporter	Non-inhibitor	0.8012
Distribution
Subcellular localization	Lysosome	0.4848
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8141
CYP450 2D6 Substrate	Non-substrate	0.8305
CYP450 3A4 Substrate	Non-substrate	0.6486
CYP450 1A2 Inhibitor	Inhibitor	0.7503
CYP450 2C9 Inhibitor	Inhibitor	0.5089
CYP450 2D6 Inhibitor	Non-inhibitor	0.7115
CYP450 2C19 Inhibitor	Inhibitor	0.6869
CYP450 3A4 Inhibitor	Non-inhibitor	0.9628
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6204
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9829
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8854
AMES Toxicity	Non AMES toxic	0.6247
Carcinogens	Non-carcinogens	0.8318
Fish Toxicity	High FHMT	0.9456
Tetrahymena Pyriformis Toxicity	High TPT	0.9800
Honey Bee Toxicity	High HBT	0.5894
Biodegradation	Not ready biodegradable	0.8848
Acute Oral Toxicity	III	0.4910
Carcinogenicity (Three-class)	Non-required	0.5254

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9103	LogS
Caco-2 Permeability	1.3612	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4438	LD50, mol/kg
Fish Toxicity	1.0827	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8454	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.