3-Oxiran-2ylalanine
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Identification
- Generic Name
- 3-Oxiran-2ylalanine
- DrugBank Accession Number
- DB03191
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 131.1299
Monoisotopic: 131.058243159 - Chemical Formula
- C5H9NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism US-adenosylmethionine synthase isoform type-1 Not Available Humans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-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
- L-alpha-amino acids
- Alternative Parents
- Amino acids / Oxacyclic compounds / Monocarboxylic acids and derivatives / Epoxides / Dialkyl ethers / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic heteromonocyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkyl ether / Ether / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives show 11 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HKPCHCJYQVJLIZ-IMJSIDKUSA-N
- InChI
- InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-[(2S)-oxiran-2-yl]propanoic acid
- SMILES
- [H][C@](N)(C[C@@]1([H])CO1)C(O)=O
References
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 457.0 mg/mL ALOGPS logP -2.9 ALOGPS logP -3.3 Chemaxon logS 0.54 ALOGPS pKa (Strongest Acidic) 2.08 Chemaxon pKa (Strongest Basic) 9.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.85 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 29.36 m3·mol-1 Chemaxon Polarizability 12.44 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 + 0.8162 Blood Brain Barrier - 0.6115 Caco-2 permeable - 0.6796 P-glycoprotein substrate Non-substrate 0.6147 P-glycoprotein inhibitor I Non-inhibitor 0.9758 P-glycoprotein inhibitor II Non-inhibitor 0.9922 Renal organic cation transporter Non-inhibitor 0.9138 CYP450 2C9 substrate Non-substrate 0.8504 CYP450 2D6 substrate Non-substrate 0.813 CYP450 3A4 substrate Non-substrate 0.7507 CYP450 1A2 substrate Non-inhibitor 0.8855 CYP450 2C9 inhibitor Non-inhibitor 0.9229 CYP450 2D6 inhibitor Non-inhibitor 0.9137 CYP450 2C19 inhibitor Non-inhibitor 0.902 CYP450 3A4 inhibitor Non-inhibitor 0.9447 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9856 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.918 Biodegradation Ready biodegradable 0.8362 Rat acute toxicity 2.0861 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9862 hERG inhibition (predictor II) Non-inhibitor 0.9447
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9000000000-63a0fb0adc9db7b2b257 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-dd06e8e522d750ec30e1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-4900000000-d8b85a4b99adc17d2b5c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9000000000-d59d9dbe398239b68a88 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03k9-5900000000-836b8630bddcb561055e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-9000000000-f18fdaa9810be9c87b38 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-5279402eaa3b9172128b 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]- 125.596085 predictedDeepCCS 1.0 (2019) [M+H]+ 127.96258 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.57848 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Methionine adenosyltransferase activity
- Specific Function
- Catalyzes the formation of S-adenosylmethionine from methionine and ATP.
- Gene Name
- MAT1A
- Uniprot ID
- Q00266
- Uniprot Name
- S-adenosylmethionine synthase isoform type-1
- Molecular Weight
- 43647.6 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52