5-Methylpyrrole
Identification
- Name
- 5-Methylpyrrole
- Accession Number
- DB01932
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-Methylpyrrole (DB01932)
- Weight
- Average: 81.1158
Monoisotopic: 81.057849229 - Chemical Formula
- C5H7N
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism ULysozyme Not Available Enterobacteria phage T4 - Absorption
- Not Available
- Volume of distribution
- Not Available
- Protein binding
- Not Available
- Metabolism
- Not Available
- Route of elimination
- Not Available
- Half-life
- Not Available
- Clearance
- Not Available
- Adverse Effects
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrroles
- Sub Class
- Substituted pyrroles
- Direct Parent
- Substituted pyrroles
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Substituted pyrrole
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 616-43-3
- InChI Key
- FEKWWZCCJDUWLY-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
- IUPAC Name
- 3-methyl-1H-pyrrole
- SMILES
- CC1=CNC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12023
- PubChem Substance
- 46508647
- ChemSpider
- 11528
- BindingDB
- 50167953
- ChEMBL
- CHEMBL426643
- ZINC
- ZINC000002034399
- PDBe Ligand
- 5MP
- PDB Entries
- 1li6
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -48.4 °C PhysProp boiling point (°C) 143 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 276.0 mg/mL ALOGPS logP 1.11 ALOGPS logP 1.57 ChemAxon logS 0.53 ALOGPS pKa (Strongest Acidic) 18.08 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 0 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 15.79 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 25.86 m3·mol-1 ChemAxon Polarizability 9.27 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9891 Caco-2 permeable + 0.6472 P-glycoprotein substrate Non-substrate 0.8146 P-glycoprotein inhibitor I Non-inhibitor 0.9849 P-glycoprotein inhibitor II Non-inhibitor 0.9822 Renal organic cation transporter Non-inhibitor 0.8289 CYP450 2C9 substrate Non-substrate 0.812 CYP450 2D6 substrate Non-substrate 0.8822 CYP450 3A4 substrate Non-substrate 0.7996 CYP450 1A2 substrate Non-inhibitor 0.7056 CYP450 2C9 inhibitor Non-inhibitor 0.6061 CYP450 2D6 inhibitor Non-inhibitor 0.71 CYP450 2C19 inhibitor Non-inhibitor 0.6281 CYP450 3A4 inhibitor Non-inhibitor 0.94 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5909 Ames test Non AMES toxic 0.8941 Carcinogenicity Non-carcinogens 0.82 Biodegradation Ready biodegradable 0.7685 Rat acute toxicity 2.3830 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9234 hERG inhibition (predictor II) Non-inhibitor 0.9543
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52