2-Pentylthiophene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Pentylthiophene |
| CAS number | 4861-58-9 |
| COE number | 11634 |
| Flavouring type | substances |
| FL No. | 15.096 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20995 |
| IUPAC Name | 2-pentylthiophene |
| InChI | InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 |
| InChI Key | NOYVOSGVFSEKPR-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC1=CC=CS1 |
| Molecular Formula | C9H14S |
| Wikipedia | 2-pentylthiophene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.271 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 80.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w A 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 A Q A A A A A C A C E U A C y A Y A A A A i E A C B C A A A D A I A g C B B I i B g A A I g I I C K g E R C A A A A g g A A o i A c A g 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 = = |
| Topological Polar Surface Area | 28.2 |
| Monoisotopic Mass | 154.082 |
| Exact Mass | 154.082 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9860 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.6574 |
| P-glycoprotein Substrate | Non-substrate | 0.5412 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9105 |
| Non-inhibitor | 0.7173 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8327 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5258 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6920 |
| CYP450 2D6 Substrate | Non-substrate | 0.8115 |
| CYP450 3A4 Substrate | Non-substrate | 0.7423 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5785 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5687 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7252 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5501 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9363 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6857 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9396 |
| Non-inhibitor | 0.8098 | |
| AMES Toxicity | Non AMES toxic | 0.9674 |
| Carcinogens | Non-carcinogens | 0.7623 |
| Fish Toxicity | High FHMT | 0.9688 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
| Honey Bee Toxicity | High HBT | 0.7154 |
| Biodegradation | Not ready biodegradable | 0.6029 |
| Acute Oral Toxicity | III | 0.7346 |
| Carcinogenicity (Three-class) | Non-required | 0.3959 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8666 | LogS |
| Caco-2 Permeability | 1.5243 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8333 | LD50, mol/kg |
| Fish Toxicity | 0.6934 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1634 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire