2-Acetyl-5-methylthiazole

Chemical name	2-Acetyl-5-methylthiazole
CAS number	59303-17-2
Flavouring type	substances
FL No.	15.039
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	529396
IUPAC Name	1-(5-methyl-1,3-thiazol-2-yl)ethanone
InChI	InChI=1S/C6H7NOS/c1-4-3-7-6(9-4)5(2)8/h3H,1-2H3
InChI Key	ZGOBPVBSAXXNES-UHFFFAOYSA-N
Canonical SMILES	CC1=CN=C(S1)C(=O)C
Molecular Formula	C6H7NOS

From Pubchem

Property Name	Property Value
Molecular Weight	141.188
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	126.0
CACTVS Substructure Key Fingerprint	A A A D c Y 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 T B 0 g Q u g R I I E A i s A J B 3 R A A A 8 K B T C D h A U A y o Q A A A A A B g A S 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	58.2
Monoisotopic Mass	141.025
Exact Mass	141.025
XLogP3	None
XLogP3-AA	1.4
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+	0.9838
Human Intestinal Absorption	HIA+	0.9936
Caco-2 Permeability	Caco2+	0.5608
P-glycoprotein Substrate	Non-substrate	0.8091
P-glycoprotein Inhibitor	Non-inhibitor	0.8907
P-glycoprotein Inhibitor	Non-inhibitor	0.9727
Renal Organic Cation Transporter	Non-inhibitor	0.8895
Distribution
Subcellular localization	Mitochondria	0.6217
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7972
CYP450 2D6 Substrate	Non-substrate	0.8881
CYP450 3A4 Substrate	Non-substrate	0.7151
CYP450 1A2 Inhibitor	Inhibitor	0.8288
CYP450 2C9 Inhibitor	Non-inhibitor	0.7683
CYP450 2D6 Inhibitor	Non-inhibitor	0.9025
CYP450 2C19 Inhibitor	Inhibitor	0.6904
CYP450 3A4 Inhibitor	Non-inhibitor	0.9527
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6412
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9882
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9485
AMES Toxicity	Non AMES toxic	0.5410
Carcinogens	Non-carcinogens	0.8668
Fish Toxicity	Low FHMT	0.5877
Tetrahymena Pyriformis Toxicity	High TPT	0.7389
Honey Bee Toxicity	High HBT	0.6451
Biodegradation	Ready biodegradable	0.5457
Acute Oral Toxicity	III	0.7857
Carcinogenicity (Three-class)	Non-required	0.5197

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8579	LogS
Caco-2 Permeability	1.4529	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2169	LD50, mol/kg
Fish Toxicity	2.1937	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2564	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	Organopnictogen compounds Organonitrogen compounds 2,5-disubstituted thiazoles Hydrocarbon derivatives Organic oxides Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - 2,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen 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.