2,5-Diethylthiazole

Chemical name	2,5-Diethylthiazole
CAS number	15729-76-7
Flavouring type	substances
FL No.	15.052
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	85073
IUPAC Name	2,5-diethyl-1,3-thiazole
InChI	InChI=1S/C7H11NS/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3
InChI Key	PATFUZGQWONVOC-UHFFFAOYSA-N
Canonical SMILES	CCC1=CN=C(S1)CC
Molecular Formula	C7H11NS
Wikipedia	2,5-diethylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	141.232
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	85.0
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 D B U g Q u g R I I E A i k A B B n R A A A 8 K B x C D h A U A w 4 Q A g A I A B g g Q A E A A A A A A D g Q 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+	0.9810
Human Intestinal Absorption	HIA+	0.9909
Caco-2 Permeability	Caco2+	0.5359
P-glycoprotein Substrate	Non-substrate	0.7864
P-glycoprotein Inhibitor	Non-inhibitor	0.8847
P-glycoprotein Inhibitor	Non-inhibitor	0.9837
Renal Organic Cation Transporter	Non-inhibitor	0.8096
Distribution
Subcellular localization	Lysosome	0.4383
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8395
CYP450 2D6 Substrate	Non-substrate	0.8535
CYP450 3A4 Substrate	Non-substrate	0.7414
CYP450 1A2 Inhibitor	Inhibitor	0.7764
CYP450 2C9 Inhibitor	Non-inhibitor	0.6168
CYP450 2D6 Inhibitor	Non-inhibitor	0.6619
CYP450 2C19 Inhibitor	Inhibitor	0.7399
CYP450 3A4 Inhibitor	Non-inhibitor	0.9714
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6292
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9788
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9432
AMES Toxicity	Non AMES toxic	0.5050
Carcinogens	Non-carcinogens	0.8172
Fish Toxicity	High FHMT	0.8743
Tetrahymena Pyriformis Toxicity	High TPT	0.9643
Honey Bee Toxicity	High HBT	0.6460
Biodegradation	Not ready biodegradable	0.7874
Acute Oral Toxicity	III	0.6959
Carcinogenicity (Three-class)	Non-required	0.5107

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7652	LogS
Caco-2 Permeability	1.2358	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3182	LD50, mol/kg
Fish Toxicity	1.6485	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5098	pIGC50, ug/L

From admetSAR

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