3-acetyl-2,5-dimethylthiophene

Chemical name	3-acetyl-2,5-dimethylthiophene
CAS number	2530-10-1
JECFA number	11603
Flavouring type	substances
FL No.	15.024
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	520191
IUPAC Name	1-(2,5-dimethylthiophen-3-yl)ethanone
InChI	InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI Key	PUSJAEJRDNPYKM-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(S1)C)C(=O)C
Molecular Formula	C8H10OS
Wikipedia	3-acetyl-2,5-dimethylthiophene

From Pubchem

Property Name	Property Value
Molecular Weight	154.227
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	144.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 D A S A 2 A A y A Y A A A A i M A q B S A A A D A I A k C B B A 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 A A A O 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	154.045
Exact Mass	154.045
XLogP3	None
XLogP3-AA	2.1
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+	0.9885
Human Intestinal Absorption	HIA+	0.9963
Caco-2 Permeability	Caco2+	0.7010
P-glycoprotein Substrate	Non-substrate	0.7320
P-glycoprotein Inhibitor	Non-inhibitor	0.7817
P-glycoprotein Inhibitor	Non-inhibitor	0.9143
Renal Organic Cation Transporter	Non-inhibitor	0.8894
Distribution
Subcellular localization	Mitochondria	0.7162
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6942
CYP450 2D6 Substrate	Non-substrate	0.8435
CYP450 3A4 Substrate	Non-substrate	0.6915
CYP450 1A2 Inhibitor	Inhibitor	0.6581
CYP450 2C9 Inhibitor	Non-inhibitor	0.7662
CYP450 2D6 Inhibitor	Non-inhibitor	0.8953
CYP450 2C19 Inhibitor	Non-inhibitor	0.5664
CYP450 3A4 Inhibitor	Non-inhibitor	0.9046
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7626
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9766
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9095
AMES Toxicity	Non AMES toxic	0.7573
Carcinogens	Non-carcinogens	0.6752
Fish Toxicity	High FHMT	0.6562
Tetrahymena Pyriformis Toxicity	High TPT	0.9496
Honey Bee Toxicity	High HBT	0.7771
Biodegradation	Not ready biodegradable	0.6007
Acute Oral Toxicity	III	0.7745
Carcinogenicity (Three-class)	Non-required	0.4235

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0078	LogS
Caco-2 Permeability	1.7891	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1517	LD50, mol/kg
Fish Toxicity	1.5349	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3622	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 2,3,5-trisubstituted thiophenes Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - 2,3,5-trisubstituted thiophene - 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.