NAV

5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

Identification

Generic Name
5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid
DrugBank Accession Number
DB02298
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 160.1711
Monoisotopic: 160.08479226
Chemical Formula
C6H12N2O3
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PEFGUPQPFCDBPY-UOWFLXDJSA-N
InChI
InChI=1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1
IUPAC Name
(2R,3R,5R)-5-(hydroxyamino)-3-methylpyrrolidine-2-carboxylic acid
SMILES
[H][C@@]1(C)C[C@@]([H])(NO)N[C@@]1([H])C(O)=O

References

General References
Not Available
PubChem Compound
49866701
PubChem Substance
46504989
ChemSpider
25056582
ZINC
ZINC000058626722
PDBe Ligand
BG5
PDB Entries
1tv2

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 Solubility30.4 mg/mLALOGPS
logP-3.1ALOGPS
logP-2.7Chemaxon
logS-0.72ALOGPS
pKa (Strongest Acidic)3.1Chemaxon
pKa (Strongest Basic)7.32Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area81.59 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity47.59 m3·mol-1Chemaxon
Polarizability15.53 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9814
Blood Brain Barrier+0.884
Caco-2 permeable-0.6178
P-glycoprotein substrateNon-substrate0.583
P-glycoprotein inhibitor INon-inhibitor0.9719
P-glycoprotein inhibitor IINon-inhibitor0.9933
Renal organic cation transporterNon-inhibitor0.9524
CYP450 2C9 substrateNon-substrate0.7178
CYP450 2D6 substrateNon-substrate0.8135
CYP450 3A4 substrateNon-substrate0.7078
CYP450 1A2 substrateNon-inhibitor0.8287
CYP450 2C9 inhibitorNon-inhibitor0.8541
CYP450 2D6 inhibitorNon-inhibitor0.9151
CYP450 2C19 inhibitorNon-inhibitor0.8424
CYP450 3A4 inhibitorNon-inhibitor0.8797
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9755
Ames testNon AMES toxic0.5414
CarcinogenicityNon-carcinogens0.8394
BiodegradationReady biodegradable0.6985
Rat acute toxicity2.4061 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9843
hERG inhibition (predictor II)Non-inhibitor0.9754
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-MSsplash10-0036-9400000000-d3875fa44295851f4b32
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03yi-2900000000-06f86e64be4637190475
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-e47de34265085ab4125c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4900000000-ef17ed4cc0476cbb369d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-a115fac6bca48bfee9e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9100000000-e4beece582d8a420c9cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-1a46dcf794d76100b9e2
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]-134.20753
predicted
DeepCCS 1.0 (2019)
[M+H]+136.6031
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.5166
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14