NAV

5-Methylpyrrole

Identification

Generic Name
5-Methylpyrrole
DrugBank Accession Number
DB01932
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 81.1158
Monoisotopic: 81.057849229
Chemical Formula
C5H7N
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria 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
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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
PubChem Compound
12023
PubChem Substance
46508647
ChemSpider
11528
BindingDB
50167953
ChEMBL
CHEMBL426643
ZINC
ZINC000002034399
PDBe Ligand
5MP
PDB Entries
1li6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-48.4 °CPhysProp
boiling point (°C)143 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility276.0 mg/mLALOGPS
logP1.11ALOGPS
logP1.57Chemaxon
logS0.53ALOGPS
pKa (Strongest Acidic)18.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area15.79 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity25.86 m3·mol-1Chemaxon
Polarizability9.27 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9891
Caco-2 permeable+0.6472
P-glycoprotein substrateNon-substrate0.8146
P-glycoprotein inhibitor INon-inhibitor0.9849
P-glycoprotein inhibitor IINon-inhibitor0.9822
Renal organic cation transporterNon-inhibitor0.8289
CYP450 2C9 substrateNon-substrate0.812
CYP450 2D6 substrateNon-substrate0.8822
CYP450 3A4 substrateNon-substrate0.7996
CYP450 1A2 substrateNon-inhibitor0.7056
CYP450 2C9 inhibitorNon-inhibitor0.6061
CYP450 2D6 inhibitorNon-inhibitor0.71
CYP450 2C19 inhibitorNon-inhibitor0.6281
CYP450 3A4 inhibitorNon-inhibitor0.94
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5909
Ames testNon AMES toxic0.8941
CarcinogenicityNon-carcinogens0.82
BiodegradationReady biodegradable0.7685
Rat acute toxicity2.3830 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9234
hERG inhibition (predictor II)Non-inhibitor0.9543
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Lysozyme
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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. [Article]

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