2-Acetyl-4-ethylthiazole

Chemical name	2-Acetyl-4-ethylthiazole
CAS number	233665-91-3
Flavouring type	substances
FL No.	15.116
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	45086015
IUPAC Name	1-(4-ethyl-1,3-thiazol-2-yl)ethanone
InChI	InChI=1S/C7H9NOS/c1-3-6-4-10-7(8-6)5(2)9/h4H,3H2,1-2H3
InChI Key	BBYPDHMUWHQEAO-UHFFFAOYSA-N
Canonical SMILES	CCC1=CSC(=N1)C(=O)C
Molecular Formula	C7H9NOS

From Pubchem

Property Name	Property Value
Molecular Weight	155.215
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	138.0
CACTVS Substructure Key Fingerprint	A A A D c c B i I 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 g Q A A A A A C A y F 1 g C i g R I I E A i s A Y R y R A A A 8 K B j C j g A A B S w I A g A I A A g A S A E A A A A A A C 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	58.2
Monoisotopic Mass	155.04
Exact Mass	155.04
XLogP3	None
XLogP3-AA	1.8
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+	0.9819
Human Intestinal Absorption	HIA+	0.9962
Caco-2 Permeability	Caco2+	0.5663
P-glycoprotein Substrate	Non-substrate	0.7349
P-glycoprotein Inhibitor	Non-inhibitor	0.8677
P-glycoprotein Inhibitor	Non-inhibitor	0.9685
Renal Organic Cation Transporter	Non-inhibitor	0.8467
Distribution
Subcellular localization	Mitochondria	0.5553
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8094
CYP450 2D6 Substrate	Non-substrate	0.8508
CYP450 3A4 Substrate	Non-substrate	0.7010
CYP450 1A2 Inhibitor	Inhibitor	0.8425
CYP450 2C9 Inhibitor	Non-inhibitor	0.6887
CYP450 2D6 Inhibitor	Non-inhibitor	0.8831
CYP450 2C19 Inhibitor	Inhibitor	0.6625
CYP450 3A4 Inhibitor	Non-inhibitor	0.9461
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7118
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9801
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9424
AMES Toxicity	Non AMES toxic	0.5737
Carcinogens	Non-carcinogens	0.8103
Fish Toxicity	Low FHMT	0.5462
Tetrahymena Pyriformis Toxicity	High TPT	0.8709
Honey Bee Toxicity	High HBT	0.6073
Biodegradation	Not ready biodegradable	0.5084
Acute Oral Toxicity	III	0.7607
Carcinogenicity (Three-class)	Non-required	0.5656

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3466	LogS
Caco-2 Permeability	1.3487	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3488	LD50, mol/kg
Fish Toxicity	2.1569	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3969	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones
Direct Parent	Aryl alkyl ketones
Alternative Parents	Organonitrogen compounds Hydrocarbon derivatives Organic oxides Heteroaromatic compounds 2,4-disubstituted thiazoles Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - 2,4-disubstituted 1,3-thiazole - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.