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 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
- 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
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. DetailsLysozyme
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52