2-[(Dioxidophosphoranyl)oxy]benzoate
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Identification
- Generic Name
- 2-[(Dioxidophosphoranyl)oxy]benzoate
- DrugBank Accession Number
- DB04340
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 200.0854
Monoisotopic: 199.987459782 - Chemical Formula
- C7H5O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UD-alanyl-D-alanine carboxypeptidase Not Available Streptomyces sp. (strain R61) - 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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acids
- Alternative Parents
- Phenoxy compounds / Benzoyl derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives / Organic anions
- Substituents
- Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic anion / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BTPFLIXGJHTRNG-UHFFFAOYSA-L
- InChI
- InChI=1S/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)/p-2
- IUPAC Name
- 2-[(oxidophosphonoyl)oxy]benzoate
- SMILES
- [O-]C(=O)C1=CC=CC=C1OP([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1sde
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 13.7 mg/mL ALOGPS logP 0.34 ALOGPS logP 0.48 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 2.02 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 89.49 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 53.8 m3·mol-1 Chemaxon Polarizability 15.78 Å3 Chemaxon Number of Rings 1 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 + 0.536 Blood Brain Barrier + 0.9823 Caco-2 permeable - 0.6092 P-glycoprotein substrate Non-substrate 0.8495 P-glycoprotein inhibitor I Non-inhibitor 0.8692 P-glycoprotein inhibitor II Non-inhibitor 0.9918 Renal organic cation transporter Non-inhibitor 0.9241 CYP450 2C9 substrate Non-substrate 0.829 CYP450 2D6 substrate Non-substrate 0.8458 CYP450 3A4 substrate Non-substrate 0.6545 CYP450 1A2 substrate Non-inhibitor 0.6819 CYP450 2C9 inhibitor Non-inhibitor 0.8019 CYP450 2D6 inhibitor Non-inhibitor 0.9237 CYP450 2C19 inhibitor Non-inhibitor 0.7759 CYP450 3A4 inhibitor Non-inhibitor 0.9547 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9359 Ames test Non AMES toxic 0.8003 Carcinogenicity Non-carcinogens 0.7406 Biodegradation Ready biodegradable 0.9776 Rat acute toxicity 2.2137 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6075 hERG inhibition (predictor II) Non-inhibitor 0.9566
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 126.91613 predictedDeepCCS 1.0 (2019) [M+H]+ 129.91608 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.99239 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsD-alanyl-D-alanine carboxypeptidase
- Kind
- Protein
- Organism
- Streptomyces sp. (strain R61)
- Pharmacological action
- Unknown
- General Function
- Serine-type d-ala-d-ala carboxypeptidase activity
- Specific Function
- Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e....
- Gene Name
- Not Available
- Uniprot ID
- P15555
- Uniprot Name
- D-alanyl-D-alanine carboxypeptidase
- Molecular Weight
- 42916.725 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52