NAV

4-Methyl-Pyrroline-5-Carboxylic Acid

Identification

Generic Name
4-Methyl-Pyrroline-5-Carboxylic Acid
DrugBank Accession Number
DB03930
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 127.1412
Monoisotopic: 127.063328537
Chemical Formula
C6H9NO2
Synonyms
Not Available
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
D-alpha-amino acids
Alternative Parents
Pyrrolines / Amino acids / Monocarboxylic acids and derivatives / Enamines / Dialkylamines / Carboxylic acids / Azacyclic compounds / Allylamines / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Aliphatic heteromonocyclic compound / Allylamine / Amine / Amino acid / Azacycle / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Enamine / Hydrocarbon derivative
show 11 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
monocarboxylic acid, pyrroline (CHEBI:41149)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZVJPMCWYCLEWPG-RFZPGFLSSA-N
InChI
InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1
IUPAC Name
(2R,3R)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid
SMILES
[H][C@@]1(C)C=CN[C@@]1([H])C(O)=O

References

General References
Not Available
PubChem Compound
5287781
PubChem Substance
46504799
ChemSpider
4450083
ChEBI
41149
ZINC
ZINC000012504035
PDBe Ligand
BGX

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility132.0 mg/mLALOGPS
logP-0.09ALOGPS
logP-2.2Chemaxon
logS0.02ALOGPS
pKa (Strongest Acidic)1.8Chemaxon
pKa (Strongest Basic)10.33Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity32.63 m3·mol-1Chemaxon
Polarizability12.64 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9892
Blood Brain Barrier+0.7895
Caco-2 permeable-0.5593
P-glycoprotein substrateNon-substrate0.7037
P-glycoprotein inhibitor INon-inhibitor0.9638
P-glycoprotein inhibitor IINon-inhibitor0.9843
Renal organic cation transporterNon-inhibitor0.9361
CYP450 2C9 substrateNon-substrate0.7408
CYP450 2D6 substrateNon-substrate0.8453
CYP450 3A4 substrateNon-substrate0.7391
CYP450 1A2 substrateNon-inhibitor0.8751
CYP450 2C9 inhibitorNon-inhibitor0.8906
CYP450 2D6 inhibitorNon-inhibitor0.9551
CYP450 2C19 inhibitorNon-inhibitor0.9222
CYP450 3A4 inhibitorNon-inhibitor0.9643
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9172
Ames testNon AMES toxic0.8775
CarcinogenicityNon-carcinogens0.8737
BiodegradationNot ready biodegradable0.7224
Rat acute toxicity2.1641 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9627
hERG inhibition (predictor II)Non-inhibitor0.9843
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-MSsplash10-0ue9-9100000000-ae69cd426cc5bf19a50e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-b98a0f5563f9f8ae7534
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-c23cdf5136fc471f73a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-86e7a8c0860d5d62bea6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9700000000-9dfb03c59e25d742d09d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr6-9000000000-122e8e30e1f610ec40c6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-9000000000-c9e00c7cee782bda545d
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]-125.86493
predicted
DeepCCS 1.0 (2019)
[M+H]+128.20552
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.89687
predicted
DeepCCS 1.0 (2019)

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