2-THIENYLMETHANOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-THIENYLMETHANOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 636-72-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 69467 |
| IUPAC Name | thiophen-2-ylmethanol |
| InChI | InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 |
| InChI Key | ZPHGMBGIFODUMF-UHFFFAOYSA-N |
| Canonical SMILES | C1=CSC(=C1)CO |
| Molecular Formula | C5H6OS |
| Wikipedia | 2-thienylmethanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.162 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 56.0 |
| 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 C A A A C A C k 0 A K w A Y A A A g i E A C B C A A A D A I A g C B B I i B g A C I g I N i K g E R C A U A A k w A E o m 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 A A A A = = |
| Topological Polar Surface Area | 48.5 |
| Monoisotopic Mass | 114.014 |
| Exact Mass | 114.014 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9849 |
| Human Intestinal Absorption | HIA+ | 0.9878 |
| Caco-2 Permeability | Caco2+ | 0.6439 |
| P-glycoprotein Substrate | Non-substrate | 0.8150 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9724 |
| Non-inhibitor | 0.9103 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8329 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4344 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7052 |
| CYP450 2D6 Substrate | Non-substrate | 0.8865 |
| CYP450 3A4 Substrate | Non-substrate | 0.8354 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6031 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7821 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8360 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6086 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9642 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9666 |
| Non-inhibitor | 0.9490 | |
| AMES Toxicity | Non AMES toxic | 0.8997 |
| Carcinogens | Non-carcinogens | 0.6601 |
| Fish Toxicity | High FHMT | 0.5426 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7182 |
| Honey Bee Toxicity | High HBT | 0.7842 |
| Biodegradation | Ready biodegradable | 0.8258 |
| Acute Oral Toxicity | III | 0.5232 |
| Carcinogenicity (Three-class) | Danger | 0.4041 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6263 | LogS |
| Caco-2 Permeability | 1.5232 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4553 | LD50, mol/kg |
| Fish Toxicity | 1.7777 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3411 | 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 - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - 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