N-FURFURYLPYRROLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | N-FURFURYLPYRROLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1438-94-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15037 |
| IUPAC Name | 1-(furan-2-ylmethyl)pyrrole |
| InChI | InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2 |
| InChI Key | BTBFUBUCCJKJOZ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CN(C=C1)CC2=CC=CO2 |
| Molecular Formula | C9H9NO |
| Wikipedia | 1-furfurylpyrrole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 147.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 121.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y I A A A A A A A A A A A A A A A A A A A A W J A A A A A A A A A A A A A A A A B 4 A A A H g A A A A A A C A T h k g Y 8 h J M M F E C o A L h 3 x A C C i C A 1 I i A I 2 C G + b N g O J v L E t b u H G S j k w B H Y 6 Y a Y E Q 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 = = |
| Topological Polar Surface Area | 18.1 |
| Monoisotopic Mass | 147.068 |
| Exact Mass | 147.068 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9960 |
| Human Intestinal Absorption | HIA+ | 0.9866 |
| Caco-2 Permeability | Caco2+ | 0.6526 |
| P-glycoprotein Substrate | Non-substrate | 0.8375 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9544 |
| Non-inhibitor | 0.8291 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6165 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5613 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8777 |
| CYP450 2D6 Substrate | Non-substrate | 0.8169 |
| CYP450 3A4 Substrate | Non-substrate | 0.7150 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5565 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8164 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6483 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5783 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9017 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7608 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6458 |
| Non-inhibitor | 0.8721 | |
| AMES Toxicity | Non AMES toxic | 0.5247 |
| Carcinogens | Non-carcinogens | 0.8350 |
| Fish Toxicity | Low FHMT | 0.9717 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6705 |
| Honey Bee Toxicity | Low HBT | 0.6087 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.4816 |
| Carcinogenicity (Three-class) | Warning | 0.4750 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4896 | LogS |
| Caco-2 Permeability | 1.2999 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5758 | LD50, mol/kg |
| Fish Toxicity | 2.0560 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0404 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Substituted pyrroles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Substituted pyrrole - Heteroaromatic compound - Furan - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. |
From ClassyFire