4-Methylidene-5-One
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Identification
- Generic Name
- 4-Methylidene-5-One
- DrugBank Accession Number
- DB03071
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 199.2071
Monoisotopic: 199.095691297 - Chemical Formula
- C8H13N3O3
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- 1,2,4,5-tetrasubstituted imidazoles / Imidazolyl carboxylic acids and derivatives / Aralkylamines / N-substituted imidazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1,2,4,5-tetrasubstituted imidazole / Alpha-amino acid or derivatives / Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- imidazolyl carboxylic acid (CHEBI:44061)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GYCBVEGTLQBIBF-BYPYZUCNSA-N
- InChI
- InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1
- IUPAC Name
- 2-{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid
- SMILES
- C[C@H](N)C1=NC(C)=C(O)N1CC(O)=O
References
- General References
- Not Available
- External Links
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 10.4 mg/mL ALOGPS logP -2.7 ALOGPS logP -3 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 3.14 Chemaxon pKa (Strongest Basic) 7.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 101.37 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.11 m3·mol-1 Chemaxon Polarizability 19.85 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 + 0.9444 Blood Brain Barrier + 0.7805 Caco-2 permeable - 0.6679 P-glycoprotein substrate Non-substrate 0.5216 P-glycoprotein inhibitor I Non-inhibitor 0.9837 P-glycoprotein inhibitor II Non-inhibitor 0.9415 Renal organic cation transporter Non-inhibitor 0.9291 CYP450 2C9 substrate Non-substrate 0.8274 CYP450 2D6 substrate Non-substrate 0.8466 CYP450 3A4 substrate Non-substrate 0.6368 CYP450 1A2 substrate Non-inhibitor 0.8568 CYP450 2C9 inhibitor Non-inhibitor 0.9355 CYP450 2D6 inhibitor Non-inhibitor 0.9233 CYP450 2C19 inhibitor Non-inhibitor 0.8968 CYP450 3A4 inhibitor Non-inhibitor 0.9556 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9199 Ames test Non AMES toxic 0.7601 Carcinogenicity Non-carcinogens 0.9066 Biodegradation Not ready biodegradable 0.9193 Rat acute toxicity 2.2695 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.995 hERG inhibition (predictor II) Non-inhibitor 0.8716
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9500000000-f74cacb8596ec59e6e51 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0950000000-a5bb153f0dc7aea75f31 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-9639f3249eb2ee3257c0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7x-9730000000-b8ddc44fb262a39af634 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1900000000-11a8f2325c894e3ca200 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k9x-9300000000-486ef16cbcdea0a0ead2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-07bf-9500000000-1a15141f43fce760dc60 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]- 141.54237 predictedDeepCCS 1.0 (2019) [M+H]+ 143.91699 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.06786 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52