2-Propionylthiophene

Chemical name	2-Propionylthiophene
CAS number	13679-75-9
COE number	11635
Flavouring type	substances
FL No.	15.097
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	26179
IUPAC Name	1-thiophen-2-ylpropan-1-one
InChI	InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChI Key	MFPZQZZWAMAHOY-UHFFFAOYSA-N
Canonical SMILES	CCC(=O)C1=CC=CS1
Molecular Formula	C7H8OS
Wikipedia	2-propionylthiophene

From Pubchem

Property Name	Property Value
Molecular Weight	140.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	112.0
CACTVS Substructure Key Fingerprint	A A A D c c B g I A B A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g Q A A A A A C A S E 0 A C y A Y A A A A i M A K B S A A A D A I A k C B B I i B k A A M g I I D K g F R C A A Q A g g A A o i Y c I 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	45.3
Monoisotopic Mass	140.03
Exact Mass	140.03
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+	0.9848
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6639
P-glycoprotein Substrate	Non-substrate	0.6912
P-glycoprotein Inhibitor	Non-inhibitor	0.8340
P-glycoprotein Inhibitor	Non-inhibitor	0.9375
Renal Organic Cation Transporter	Non-inhibitor	0.8769
Distribution
Subcellular localization	Mitochondria	0.5720
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7148
CYP450 2D6 Substrate	Non-substrate	0.9038
CYP450 3A4 Substrate	Non-substrate	0.7718
CYP450 1A2 Inhibitor	Inhibitor	0.5739
CYP450 2C9 Inhibitor	Non-inhibitor	0.6257
CYP450 2D6 Inhibitor	Non-inhibitor	0.8545
CYP450 2C19 Inhibitor	Inhibitor	0.5862
CYP450 3A4 Inhibitor	Non-inhibitor	0.9419
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6979
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9513
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9318
AMES Toxicity	Non AMES toxic	0.8826
Carcinogens	Non-carcinogens	0.6109
Fish Toxicity	High FHMT	0.5743
Tetrahymena Pyriformis Toxicity	High TPT	0.9676
Honey Bee Toxicity	High HBT	0.7713
Biodegradation	Ready biodegradable	0.6622
Acute Oral Toxicity	III	0.8581
Carcinogenicity (Three-class)	Non-required	0.4360

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7017	LogS
Caco-2 Permeability	1.4957	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1210	LD50, mol/kg
Fish Toxicity	1.8193	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1433	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	Hydrocarbon derivatives Organic oxides Thiophenes Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - 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.