NAV

Pyrrolidine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Pyrrolidine
DrugBank Accession Number
DB16858
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 71.123
Monoisotopic: 71.073499294
Chemical Formula
C4H9N
Synonyms
  • 1-Azacyclopentane
  • Azacyclopentane
  • Azolidine
  • Butylenimine
External IDs
  • FEMA NO. 3523
  • NSC-62781
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
LJU5627FYV
CAS number
123-75-1
InChI Key
RWRDLPDLKQPQOW-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
IUPAC Name
pyrrolidine
SMILES
C1CCNC1

References

General References
Not Available
Human Metabolome Database
HMDB0031641
ChemSpider
29008
BindingDB
50026437
RxNav
2585446
ChEBI
33135
ChEMBL
CHEMBL22830
ZINC
ZINC000001690615
PDBe Ligand
VES
Wikipedia
Pyrrolidine
PDB Entries
6na3 / 6na4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2RecruitingTreatmentBreast Cancer1
Not AvailableUnknown StatusNot AvailableBreast Cancer Organoids1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility291.0 mg/mLALOGPS
logP0.16ALOGPS
logP0.21Chemaxon
logS0.61ALOGPS
pKa (Strongest Basic)11.4Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity22.23 m3·mol-1Chemaxon
Polarizability8.58 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-5fbe2ecf539699f8f8c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-d706936fa8c7fc740dd4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-29f910d0edcd2d5f20bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-36cfbe1fc633e0616799
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-325b24b67e2a76190a37
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-6adcd1afb37e4568e216
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-101.2769789
predicted
DarkChem Lite v0.1.0
[M-H]-101.0992789
predicted
DarkChem Lite v0.1.0
[M-H]-101.2179789
predicted
DarkChem Lite v0.1.0
[M-H]-120.4836
predicted
DeepCCS 1.0 (2019)
[M+H]+101.8906789
predicted
DarkChem Lite v0.1.0
[M+H]+101.8897789
predicted
DarkChem Lite v0.1.0
[M+H]+101.8982789
predicted
DarkChem Lite v0.1.0
[M+H]+122.45885
predicted
DeepCCS 1.0 (2019)
[M+Na]+101.4661789
predicted
DarkChem Lite v0.1.0
[M+Na]+101.4878789
predicted
DarkChem Lite v0.1.0
[M+Na]+101.4132789
predicted
DarkChem Lite v0.1.0
[M+Na]+130.66084
predicted
DeepCCS 1.0 (2019)

Drug created at July 26, 2022 14:40 / Updated at December 01, 2022 11:31