Butylphosphonate
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Identification
- Generic Name
- Butylphosphonate
- DrugBank Accession Number
- DB03999
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 138.1021
Monoisotopic: 138.04458073 - Chemical Formula
- C4H11O3P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULipase Not Available Pseudomonas sp. (strain KWI-56) - 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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphonic acids and derivatives
- Sub Class
- Organic phosphonic acids
- Direct Parent
- Organic phosphonic acids
- Alternative Parents
- Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- phosphonic acids (CHEBI:41384)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HKC30FCB7P
- CAS number
- Not Available
- InChI Key
- UOKRBSXOBUKDGE-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)
- IUPAC Name
- butylphosphonic acid
- SMILES
- CCCCP(O)(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 4lip
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 33.4 mg/mL ALOGPS logP 0.32 ALOGPS logP 0.083 Chemaxon logS -0.62 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 31.18 m3·mol-1 Chemaxon Polarizability 12.85 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 + 0.81 Blood Brain Barrier + 0.9192 Caco-2 permeable - 0.5695 P-glycoprotein substrate Non-substrate 0.5829 P-glycoprotein inhibitor I Non-inhibitor 0.9385 P-glycoprotein inhibitor II Non-inhibitor 0.9865 Renal organic cation transporter Non-inhibitor 0.9347 CYP450 2C9 substrate Non-substrate 0.7297 CYP450 2D6 substrate Non-substrate 0.8142 CYP450 3A4 substrate Non-substrate 0.6428 CYP450 1A2 substrate Non-inhibitor 0.8619 CYP450 2C9 inhibitor Non-inhibitor 0.8934 CYP450 2D6 inhibitor Non-inhibitor 0.9084 CYP450 2C19 inhibitor Non-inhibitor 0.8799 CYP450 3A4 inhibitor Non-inhibitor 0.9124 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9538 Ames test Non AMES toxic 0.8228 Carcinogenicity Non-carcinogens 0.5064 Biodegradation Not ready biodegradable 0.6056 Rat acute toxicity 1.6861 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8635 hERG inhibition (predictor II) Non-inhibitor 0.8892
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-057l-9300000000-f3237672a159f276e750 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2900000000-0dba0255dcf04423ee26 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-3900000000-4869045043d6c335e3f0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001m-9100000000-2ea8df972621f1cf3f0d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-20877bf3eb810766c71a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f9958aaf58a464c1878f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-d5cc289d1575735f420e 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]- 124.3346174 predictedDarkChem Lite v0.1.0 [M-H]- 128.39098 predictedDeepCCS 1.0 (2019) [M+H]+ 131.19115 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.35274 predictedDeepCCS 1.0 (2019)
Targets
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Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52