2-OXOHEPTYLPHOSPHONIC ACID
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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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEnolase-phosphatase E1 Not Available Humans - 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
- 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
- External Links
- PubChem Compound
- 4369424
- PubChem Substance
- 99444383
- ChemSpider
- 3571987
- ZINC
- ZINC000024708839
- PDBe Ligand
- HPO
- PDB Entries
- 1yns
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 11.6 mg/mL ALOGPS logP 0.49 ALOGPS logP 0.73 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.68 Chemaxon pKa (Strongest Basic) -7.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 45.62 m3·mol-1 Chemaxon Polarizability 18.66 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.513 Blood Brain Barrier + 0.9312 Caco-2 permeable - 0.5935 P-glycoprotein substrate Substrate 0.5145 P-glycoprotein inhibitor I Non-inhibitor 0.9001 P-glycoprotein inhibitor II Non-inhibitor 0.8989 Renal organic cation transporter Non-inhibitor 0.9212 CYP450 2C9 substrate Non-substrate 0.7767 CYP450 2D6 substrate Non-substrate 0.8259 CYP450 3A4 substrate Non-substrate 0.5971 CYP450 1A2 substrate Non-inhibitor 0.8109 CYP450 2C9 inhibitor Non-inhibitor 0.874 CYP450 2D6 inhibitor Non-inhibitor 0.8913 CYP450 2C19 inhibitor Non-inhibitor 0.8679 CYP450 3A4 inhibitor Non-inhibitor 0.8886 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9667 Ames test Non AMES toxic 0.8472 Carcinogenicity Non-carcinogens 0.5252 Biodegradation Ready biodegradable 0.6441 Rat acute toxicity 1.9248 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7653 hERG inhibition (predictor II) Non-inhibitor 0.7961
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9700000000-02dc1be49e2763f5dc72 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-008a-9000000000-4554c383d48c0a37ca7e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-e3d2663cca07f2675b08 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-5e54115bf96d0ea1a8cd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-008a-9000000000-435d737d5bc25f103d66 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9000000000-d00848893feea5842ad7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-9000000000-179bd2db5a056eed99f1 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]- 133.9779 predictedDeepCCS 1.0 (2019) [M+H]+ 137.92729 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.05005 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEnolase-phosphatase E1
- 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
- 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