Butyramide
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Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB02121
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- Butyramide
- DrugBank Accession Number
- DB02121
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 87.1204
Monoisotopic: 87.068413915 - Chemical Formula
- C4H9NO
- Synonyms
- Not Available
- External IDs
- FEMA NO. 4252
- NSC-8424
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAliphatic amidase expression-regulating protein Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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 fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty amides
- Direct Parent
- Fatty amides
- Alternative Parents
- Primary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty amide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- butanamides (CHEBI:50724) / a small molecule (BUTYRAMIDE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9J6OR937VR
- CAS number
- 541-35-5
- InChI Key
- DNSISZSEWVHGLH-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
- IUPAC Name
- butanamide
- SMILES
- CCCC(N)=O
References
- Synthesis Reference
Guanghui Tian, Zheng Liu, Jin Zheng, Jingshan Shen, "N-BUTYRAMIDE, THE PREPARATION METHOD AND USE THEREOF." U.S. Patent US20110190495, issued August 04, 2011.
US20110190495- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0033870
- PubChem Compound
- 10927
- PubChem Substance
- 46507100
- ChemSpider
- 10464
- ChEBI
- 50724
- ChEMBL
- CHEMBL1231396
- ZINC
- ZINC000001586734
- PDBe Ligand
- BMD
- Wikipedia
- Butyramide
- PDB Entries
- 1qnl / 1qo0 / 3pii / 4izs
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 114.8 °C PhysProp boiling point (°C) 216 °C PhysProp water solubility 1.63E+005 mg/L (at 15 °C) VERSCHUEREN,K (1996) logP -0.21 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 216.0 mg/mL ALOGPS logP -0.13 ALOGPS logP 0.11 Chemaxon logS 0.39 ALOGPS pKa (Strongest Acidic) 16.96 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.09 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 23.69 m3·mol-1 Chemaxon Polarizability 9.61 Å3 Chemaxon Number of Rings 0 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 + 0.9975 Blood Brain Barrier + 0.9972 Caco-2 permeable + 0.7128 P-glycoprotein substrate Non-substrate 0.7803 P-glycoprotein inhibitor I Non-inhibitor 0.8653 P-glycoprotein inhibitor II Non-inhibitor 0.9899 Renal organic cation transporter Non-inhibitor 0.9183 CYP450 2C9 substrate Non-substrate 0.8537 CYP450 2D6 substrate Non-substrate 0.7192 CYP450 3A4 substrate Non-substrate 0.6775 CYP450 1A2 substrate Inhibitor 0.5418 CYP450 2C9 inhibitor Non-inhibitor 0.8617 CYP450 2D6 inhibitor Non-inhibitor 0.8934 CYP450 2C19 inhibitor Non-inhibitor 0.8688 CYP450 3A4 inhibitor Non-inhibitor 0.9122 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8974 Ames test Non AMES toxic 0.9364 Carcinogenicity Non-carcinogens 0.6692 Biodegradation Ready biodegradable 0.8396 Rat acute toxicity 2.0858 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9826 hERG inhibition (predictor II) Non-inhibitor 0.9531
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9000000000-0a7a584657b22254012b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-1f355da2afc4dd739a84 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-d2dcc9939d1894cb05e3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9000000000-f9eb01c358569aae2cfd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-5ebea04ce04d422ead0b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-9000000000-df5c0ca9e80b4794b314 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-b8a418385f779fbc7760 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]- 110.6828406 predictedDarkChem Lite v0.1.0 [M-H]- 110.7209406 predictedDarkChem Lite v0.1.0 [M-H]- 125.8002 predictedDeepCCS 1.0 (2019) [M+H]+ 111.7292406 predictedDarkChem Lite v0.1.0 [M+H]+ 111.8259406 predictedDarkChem Lite v0.1.0 [M+H]+ 127.654755 predictedDeepCCS 1.0 (2019) [M+Na]+ 110.8313406 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.16478 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Negatively regulates the expression of the aliphatic amidase operon. AmiC functions by inhibiting the action of AmiR at the protein level. It exhibits protein kinase activity.
- Specific Function
- amide binding
- Gene Name
- amiC
- Uniprot ID
- P27017
- Uniprot Name
- Aliphatic amidase expression-regulating protein
- Molecular Weight
- 42806.69 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52