2,5-Diethyl-4-propylthiazole

Chemical name	2,5-Diethyl-4-propylthiazole
CAS number	4276-68-0
Flavouring type	substances
FL No.	15.051
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	55295881
IUPAC Name	2,5-diethyl-4-propyl-1,3-thiazole
InChI	InChI=1S/C10H17NS/c1-4-7-8-9(5-2)12-10(6-3)11-8/h4-7H2,1-3H3
InChI Key	CNHZSCGZZKCROX-UHFFFAOYSA-N
Canonical SMILES	CCCC1=C(SC(=N1)CC)CC
Molecular Formula	C10H17NS
Wikipedia	2,5-diethyl-4-propylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	183.313
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	127.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 k A C E A A A g g A D o S A M A 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 = =
Topological Polar Surface Area	41.1
Monoisotopic Mass	183.108
Exact Mass	183.108
XLogP3	None
XLogP3-AA	3.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9858
Human Intestinal Absorption	HIA+	0.9867
Caco-2 Permeability	Caco2+	0.5504
P-glycoprotein Substrate	Non-substrate	0.6993
P-glycoprotein Inhibitor	Non-inhibitor	0.7077
P-glycoprotein Inhibitor	Non-inhibitor	0.8727
Renal Organic Cation Transporter	Non-inhibitor	0.7929
Distribution
Subcellular localization	Mitochondria	0.3125
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8268
CYP450 2D6 Substrate	Non-substrate	0.8227
CYP450 3A4 Substrate	Non-substrate	0.6244
CYP450 1A2 Inhibitor	Inhibitor	0.7846
CYP450 2C9 Inhibitor	Inhibitor	0.5379
CYP450 2D6 Inhibitor	Non-inhibitor	0.6798
CYP450 2C19 Inhibitor	Inhibitor	0.7078
CYP450 3A4 Inhibitor	Non-inhibitor	0.9712
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7162
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9450
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8032
AMES Toxicity	Non AMES toxic	0.6067
Carcinogens	Non-carcinogens	0.8828
Fish Toxicity	High FHMT	0.9467
Tetrahymena Pyriformis Toxicity	High TPT	0.9912
Honey Bee Toxicity	High HBT	0.5092
Biodegradation	Not ready biodegradable	0.8697
Acute Oral Toxicity	III	0.5376
Carcinogenicity (Three-class)	Non-required	0.5262

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2102	LogS
Caco-2 Permeability	1.3176	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4723	LD50, mol/kg
Fish Toxicity	0.8580	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9029	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.