Identification

Generic Name
2-OXOHEPTYLPHOSPHONIC ACID
DrugBank Accession Number
DB07912
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 194.1654
Monoisotopic: 194.07079548
Chemical Formula
C7H15O4P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEnolase-phosphatase E1Not AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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
Ketones / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Ketone / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
E9NR6YG6JA
CAS number
Not Available
InChI Key
ACMQFLCUSWMWKH-UHFFFAOYSA-N
InChI
InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)
IUPAC Name
(2-oxoheptyl)phosphonic acid
SMILES
CCCCCC(=O)CP(O)(O)=O

References

General References
Not Available
PubChem Compound
4369424
PubChem Substance
99444383
ChemSpider
3571987
ZINC
ZINC000024708839
PDBe Ligand
HPO
PDB Entries
1yns

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 Solubility11.6 mg/mLALOGPS
logP0.49ALOGPS
logP0.73Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.68Chemaxon
pKa (Strongest Basic)-7.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity45.62 m3·mol-1Chemaxon
Polarizability18.66 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.513
Blood Brain Barrier+0.9312
Caco-2 permeable-0.5935
P-glycoprotein substrateSubstrate0.5145
P-glycoprotein inhibitor INon-inhibitor0.9001
P-glycoprotein inhibitor IINon-inhibitor0.8989
Renal organic cation transporterNon-inhibitor0.9212
CYP450 2C9 substrateNon-substrate0.7767
CYP450 2D6 substrateNon-substrate0.8259
CYP450 3A4 substrateNon-substrate0.5971
CYP450 1A2 substrateNon-inhibitor0.8109
CYP450 2C9 inhibitorNon-inhibitor0.874
CYP450 2D6 inhibitorNon-inhibitor0.8913
CYP450 2C19 inhibitorNon-inhibitor0.8679
CYP450 3A4 inhibitorNon-inhibitor0.8886
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9667
Ames testNon AMES toxic0.8472
CarcinogenicityNon-carcinogens0.5252
BiodegradationReady biodegradable0.6441
Rat acute toxicity1.9248 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7653
hERG inhibition (predictor II)Non-inhibitor0.7961
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

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Bifunctional enzyme that catalyzes the enolization of 2,3-diketo-5-methylthiopentyl-1-phosphate (DK-MTP-1-P) into the intermediate 2-hydroxy-3-keto-5-methylthiopentenyl-1-phosphate (HK-MTPenyl-1-P)...
Gene Name
ENOPH1
Uniprot ID
Q9UHY7
Uniprot Name
Enolase-phosphatase E1
Molecular Weight
28932.44 Da
References
  1. 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 September 15, 2010 21:26 / Updated at June 12, 2020 16:52