General Information

Chemical name3-acetyl-2,5-dimethylthiophene
CAS number2530-10-1
JECFA number11603
Flavouring typesubstances
FL No.15.024
MixtureNo
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID520191
IUPAC Name1-(2,5-dimethylthiophen-3-yl)ethanone
InChIInChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI KeyPUSJAEJRDNPYKM-UHFFFAOYSA-N
Canonical SMILESCC1=CC(=C(S1)C)C(=O)C
Molecular FormulaC8H10OS
Wikipedia3-acetyl-2,5-dimethylthiophene

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight154.227
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Complexity144.0
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 Area45.3
Monoisotopic Mass154.045
Exact Mass154.045
XLogP3None
XLogP3-AA2.1
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count10
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9885
Human Intestinal AbsorptionHIA+0.9963
Caco-2 PermeabilityCaco2+0.7010
P-glycoprotein SubstrateNon-substrate0.7320
P-glycoprotein InhibitorNon-inhibitor0.7817
Non-inhibitor0.9143
Renal Organic Cation TransporterNon-inhibitor0.8894
Distribution
Subcellular localizationMitochondria0.7162
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6942
CYP450 2D6 SubstrateNon-substrate0.8435
CYP450 3A4 SubstrateNon-substrate0.6915
CYP450 1A2 InhibitorInhibitor0.6581
CYP450 2C9 InhibitorNon-inhibitor0.7662
CYP450 2D6 InhibitorNon-inhibitor0.8953
CYP450 2C19 InhibitorNon-inhibitor0.5664
CYP450 3A4 InhibitorNon-inhibitor0.9046
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7626
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9766
Non-inhibitor0.9095
AMES ToxicityNon AMES toxic0.7573
CarcinogensNon-carcinogens0.6752
Fish ToxicityHigh FHMT0.6562
Tetrahymena Pyriformis ToxicityHigh TPT0.9496
Honey Bee ToxicityHigh HBT0.7771
BiodegradationNot ready biodegradable0.6007
Acute Oral ToxicityIII0.7745
Carcinogenicity (Three-class)Non-required0.4235

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.0078LogS
Caco-2 Permeability1.7891LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1517LD50, mol/kg
Fish Toxicity1.5349pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3622pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree NodesKetones - Aryl ketones
Direct ParentAryl alkyl ketones
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsAryl alkyl ketone - 2,3,5-trisubstituted thiophene - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
DescriptionThis 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.

From ClassyFire