5-METHYL-2-THIOPHENECARBOXALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5-METHYL-2-THIOPHENECARBOXALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 13679-70-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61663 |
| IUPAC Name | 5-methylthiophene-2-carbaldehyde |
| InChI | InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 |
| InChI Key | VAUMDUIUEPIGHM-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(S1)C=O |
| Molecular Formula | C6H6OS |
| Wikipedia | 5-methyl-2-thiophenecarboxaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.173 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 92.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 C g 0 A I y A Y A A A A i M A C h S g 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 C 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 | 126.014 |
| Exact Mass | 126.014 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9866 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.6725 |
| P-glycoprotein Substrate | Non-substrate | 0.7337 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9475 |
| Non-inhibitor | 0.9606 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8867 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5090 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6601 |
| CYP450 2D6 Substrate | Non-substrate | 0.9189 |
| CYP450 3A4 Substrate | Non-substrate | 0.8033 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6481 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7687 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8647 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6134 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9625 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5131 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9782 |
| Non-inhibitor | 0.9655 | |
| AMES Toxicity | Non AMES toxic | 0.8718 |
| Carcinogens | Non-carcinogens | 0.7010 |
| Fish Toxicity | High FHMT | 0.7867 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9952 |
| Honey Bee Toxicity | High HBT | 0.7713 |
| Biodegradation | Ready biodegradable | 0.5089 |
| Acute Oral Toxicity | III | 0.9173 |
| Carcinogenicity (Three-class) | Non-required | 0.3888 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1692 | LogS |
| Caco-2 Permeability | 1.6244 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8119 | LD50, mol/kg |
| Fish Toxicity | 1.3392 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3895 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiophenes |
| Subclass | 2,5-disubstituted thiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,5-disubstituted thiophenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,5-disubstituted thiophene - Aryl-aldehyde - Heteroaromatic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. |
From ClassyFire