PYRROLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PYRROLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 109-97-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8027 |
| IUPAC Name | 1H-pyrrole |
| InChI | InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H |
| InChI Key | KAESVJOAVNADME-UHFFFAOYSA-N |
| Canonical SMILES | C1=CNC=C1 |
| Molecular Formula | C4H5N |
| Wikipedia | pyrrole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 67.091 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 22.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i A A A A A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A B g A A A H A A Q A A A A C A D B E g Q 8 g J L J k A C g A D B n R A C C g C A x A i A I 2 a A 4 Z J g I I M B A g Y E E A A h A E A D A Q 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 | 15.8 |
| Monoisotopic Mass | 67.042 |
| Exact Mass | 67.042 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9904 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.6870 |
| P-glycoprotein Substrate | Non-substrate | 0.8597 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9887 |
| Non-inhibitor | 0.9840 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8176 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5400 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8603 |
| CYP450 2D6 Substrate | Non-substrate | 0.8844 |
| CYP450 3A4 Substrate | Non-substrate | 0.8275 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6586 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5613 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6225 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5584 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9492 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5337 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9326 |
| Non-inhibitor | 0.9569 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8276 |
| Fish Toxicity | Low FHMT | 0.5449 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6195 |
| Honey Bee Toxicity | High HBT | 0.5828 |
| Biodegradation | Ready biodegradable | 0.8471 |
| Acute Oral Toxicity | II | 0.7499 |
| Carcinogenicity (Three-class) | Warning | 0.5603 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2327 | LogS |
| Caco-2 Permeability | 1.4876 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4849 | LD50, mol/kg |
| Fish Toxicity | 2.1972 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3513 | 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 - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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