2-ACETYL-5-METHYLTHIOPHENE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 13679-74-8 |
| JECFA number: | 2107 |
| FEMA number: | 4643 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 83655 |
| IUPAC Name | 1-(5-methylthiophen-2-yl)ethanone |
| InChI | InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 |
| InChI Key | YOSDTJYMDAEEAZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(S1)C(=O)C |
| Molecular Formula | C7H8OS |
| Wikipedia | 2-acetyl-5-methylthiophene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 122.0 |
| 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 A 0 A A 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 i 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 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9863 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.6912 |
| P-glycoprotein Substrate | Non-substrate | 0.7309 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8938 |
| Non-inhibitor | 0.9257 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8763 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6172 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7236 |
| CYP450 2D6 Substrate | Non-substrate | 0.9006 |
| CYP450 3A4 Substrate | Non-substrate | 0.7468 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5172 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7781 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8490 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5434 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9293 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6198 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9779 |
| Non-inhibitor | 0.9373 | |
| AMES Toxicity | Non AMES toxic | 0.8784 |
| Carcinogens | Non-carcinogens | 0.6617 |
| Fish Toxicity | High FHMT | 0.5781 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9704 |
| Honey Bee Toxicity | High HBT | 0.7974 |
| Biodegradation | Ready biodegradable | 0.6513 |
| Acute Oral Toxicity | III | 0.8448 |
| Carcinogenicity (Three-class) | Non-required | 0.4516 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3150 | LogS |
| Caco-2 Permeability | 1.6402 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9497 | LD50, mol/kg |
| Fish Toxicity | 1.8304 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0713 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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 | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - 2,5-disubstituted 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. |
From ClassyFire