4-Methyl-2-propionylthiazole

Chemical name	4-Methyl-2-propionylthiazole
CAS number	13679-83-9
COE number	11622
Flavouring type	substances
FL No.	15.085
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	20560352
IUPAC Name	1-(4-methyl-1,3-thiazol-2-yl)propan-1-one
InChI	InChI=1S/C7H9NOS/c1-3-6(9)7-8-5(2)4-10-7/h4H,3H2,1-2H3
InChI Key	UKIXHMCTJKJFEA-UHFFFAOYSA-N
Canonical SMILES	CCC(=O)C1=NC(=CS1)C
Molecular Formula	C7H9NOS
Wikipedia	4-methyl-2-propionylthiazole

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 D C j g A A B W w I A A A A A A g g 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+	0.9830
Human Intestinal Absorption	HIA+	0.9944
Caco-2 Permeability	Caco2+	0.5651
P-glycoprotein Substrate	Non-substrate	0.7790
P-glycoprotein Inhibitor	Non-inhibitor	0.8225
P-glycoprotein Inhibitor	Non-inhibitor	0.9798
Renal Organic Cation Transporter	Non-inhibitor	0.8995
Distribution
Subcellular localization	Mitochondria	0.6216
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8223
CYP450 2D6 Substrate	Non-substrate	0.8727
CYP450 3A4 Substrate	Non-substrate	0.7122
CYP450 1A2 Inhibitor	Inhibitor	0.8191
CYP450 2C9 Inhibitor	Non-inhibitor	0.7253
CYP450 2D6 Inhibitor	Non-inhibitor	0.8878
CYP450 2C19 Inhibitor	Inhibitor	0.6425
CYP450 3A4 Inhibitor	Non-inhibitor	0.9211
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6580
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9804
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9379
AMES Toxicity	Non AMES toxic	0.6492
Carcinogens	Non-carcinogens	0.7964
Fish Toxicity	Low FHMT	0.6026
Tetrahymena Pyriformis Toxicity	High TPT	0.8260
Honey Bee Toxicity	High HBT	0.6254
Biodegradation	Not ready biodegradable	0.5579
Acute Oral Toxicity	III	0.7832
Carcinogenicity (Three-class)	Non-required	0.5242

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5113	LogS
Caco-2 Permeability	1.3658	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3170	LD50, mol/kg
Fish Toxicity	2.1626	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3075	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.