5-Methylpyrrole
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Identification
- Generic Name
- 5-Methylpyrrole
- DrugBank Accession Number
- DB01932
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 81.1158
Monoisotopic: 81.057849229 - Chemical Formula
- C5H7N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndolysin 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
- Affected organisms
- 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
- Clinical Trials
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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 splash10-001i-9000000000-6f6ad2cc94f972598155 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-9000000000-1348ede51ece751c75e4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-0cc0ad647c619fe1bc97 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-9000000000-8ddd91e4695c278f7870 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-9000000000-0ea206ba76ce99e37a6a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f76-9000000000-5c7a2d7f4c08c67f66e6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-9000000000-b2f07d41e87180e7eba0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 105.8865817 predictedDarkChem Lite v0.1.0 [M-H]- 116.73175 predictedDeepCCS 1.0 (2019) [M+H]+ 118.75401 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.03853 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General 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 releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52