5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid
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Identification
- Generic Name
- 5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid
- DrugBank Accession Number
- DB01855
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 174.1977
Monoisotopic: 174.100442324 - Chemical Formula
- C7H14N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PGYJBAGGGAUHGV-HSUXUTPPSA-N
- InChI
- InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m1/s1
- IUPAC Name
- (2R,3R,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid
- SMILES
- [H][C@@]1(C)C[C@]([H])(N[C@@]1([H])C(O)=O)N(C)O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49866700
- PubChem Substance
- 46508964
- ChemSpider
- 25056581
- ZINC
- ZINC000058626720
- PDBe Ligand
- BG4
- PDB Entries
- 1tv3
Clinical Trials
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
Property Value Source Water Solubility 170.0 mg/mL ALOGPS logP -2.5 ALOGPS logP -2.8 Chemaxon logS -0.01 ALOGPS pKa (Strongest Acidic) 3.11 Chemaxon pKa (Strongest Basic) 7.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 72.8 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 41.87 m3·mol-1 Chemaxon Polarizability 17.51 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9566 Blood Brain Barrier + 0.7443 Caco-2 permeable - 0.5682 P-glycoprotein substrate Non-substrate 0.5664 P-glycoprotein inhibitor I Non-inhibitor 0.9689 P-glycoprotein inhibitor II Non-inhibitor 0.9889 Renal organic cation transporter Non-inhibitor 0.9544 CYP450 2C9 substrate Non-substrate 0.7517 CYP450 2D6 substrate Non-substrate 0.8142 CYP450 3A4 substrate Non-substrate 0.6169 CYP450 1A2 substrate Non-inhibitor 0.8079 CYP450 2C9 inhibitor Non-inhibitor 0.8412 CYP450 2D6 inhibitor Non-inhibitor 0.909 CYP450 2C19 inhibitor Non-inhibitor 0.8221 CYP450 3A4 inhibitor Non-inhibitor 0.8606 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9705 Ames test Non AMES toxic 0.6439 Carcinogenicity Non-carcinogens 0.8667 Biodegradation Not ready biodegradable 0.6918 Rat acute toxicity 2.4873 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9902 hERG inhibition (predictor II) Non-inhibitor 0.9681
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-005c-9500000000-aae0ef22e07d923adaf8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-41e2b711fb46bb51e4d9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-cc4b8812a3d4184243fe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-5900000000-d1646367c4adccc3f87b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-3900000000-414ffcc74cc78ae17b50 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9400000000-80d02412a06ccfbb958e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-6425f65e119dfcbc8716 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]- 135.9437 predictedDeepCCS 1.0 (2019) [M+H]+ 138.32558 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.75026 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52