(2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium
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Identification
- Generic Name
- (2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium
- DrugBank Accession Number
- DB01797
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 204.1607
Monoisotopic: 204.062045445 - Chemical Formula
- C6H10N3O5
- 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
- IMYOMVNQPPPJHU-ZCFIWIBFSA-O
- InChI
- InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1
- IUPAC Name
- (2R)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium
- SMILES
- NC[C@@]1(O)NC(=O)C(O)=[N+]1CC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704181
- PubChem Substance
- 46507549
- ChemSpider
- 25057119
- ZINC
- ZINC000012501100
- PDBe Ligand
- CR5
- PDB Entries
- 1qyq
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 12.0 mg/mL ALOGPS logP -0.41 ALOGPS logP -7.5 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 2.24 Chemaxon pKa (Strongest Basic) 7.25 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 135.89 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 53.66 m3·mol-1 Chemaxon Polarizability 17.49 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 - 0.986 Blood Brain Barrier + 0.6325 Caco-2 permeable - 0.7248 P-glycoprotein substrate Substrate 0.6785 P-glycoprotein inhibitor I Non-inhibitor 0.9755 P-glycoprotein inhibitor II Non-inhibitor 0.9899 Renal organic cation transporter Non-inhibitor 0.9183 CYP450 2C9 substrate Non-substrate 0.7943 CYP450 2D6 substrate Non-substrate 0.8114 CYP450 3A4 substrate Non-substrate 0.6622 CYP450 1A2 substrate Non-inhibitor 0.8485 CYP450 2C9 inhibitor Non-inhibitor 0.9246 CYP450 2D6 inhibitor Non-inhibitor 0.921 CYP450 2C19 inhibitor Non-inhibitor 0.876 CYP450 3A4 inhibitor Non-inhibitor 0.9834 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.997 Ames test Non AMES toxic 0.694 Carcinogenicity Non-carcinogens 0.8999 Biodegradation Not ready biodegradable 0.8348 Rat acute toxicity 2.2568 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.994 hERG inhibition (predictor II) Non-inhibitor 0.8819
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f89-9500000000-b30792b7866b1c8d0f27 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]- 138.00157 predictedDeepCCS 1.0 (2019) [M+H]+ 140.3272 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.2397 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52