Butylphosphonate

Identification

Generic Name
Butylphosphonate
DrugBank Accession Number
DB03999
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 138.1021
Monoisotopic: 138.04458073
Chemical Formula
C4H11O3P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULipaseNot AvailablePseudomonas 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
Adverseeffects
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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
PubChem Compound
76839
PubChem Substance
46508065
ChemSpider
69293
ChEBI
41384
ZINC
ZINC000029786428
PDBe Ligand
CCP
PDB Entries
4lip

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility33.4 mg/mLALOGPS
logP0.32ALOGPS
logP0.083ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.18 m3·mol-1ChemAxon
Polarizability12.85 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.81
Blood Brain Barrier+0.9192
Caco-2 permeable-0.5695
P-glycoprotein substrateNon-substrate0.5829
P-glycoprotein inhibitor INon-inhibitor0.9385
P-glycoprotein inhibitor IINon-inhibitor0.9865
Renal organic cation transporterNon-inhibitor0.9347
CYP450 2C9 substrateNon-substrate0.7297
CYP450 2D6 substrateNon-substrate0.8142
CYP450 3A4 substrateNon-substrate0.6428
CYP450 1A2 substrateNon-inhibitor0.8619
CYP450 2C9 inhibitorNon-inhibitor0.8934
CYP450 2D6 inhibitorNon-inhibitor0.9084
CYP450 2C19 inhibitorNon-inhibitor0.8799
CYP450 3A4 inhibitorNon-inhibitor0.9124
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9538
Ames testNon AMES toxic0.8228
CarcinogenicityNon-carcinogens0.5064
BiodegradationNot ready biodegradable0.6056
Rat acute toxicity1.6861 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8635
hERG inhibition (predictor II)Non-inhibitor0.8892
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Pseudomonas sp. (strain KWI-56)
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Catalyzes the hydrolysis of triglycerides.
Gene Name
lip
Uniprot ID
P25275
Uniprot Name
Lipase
Molecular Weight
37510.945 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52