Dihydrogenphosphate
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Identification
- Generic Name
- Dihydrogenphosphate
- DrugBank Accession Number
- DB02831
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 96.9872
Monoisotopic: 96.969070064 - Chemical Formula
- H2O4P
- Synonyms
- Dihydrogenphosphate ion
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UL-xylulose reductase Not Available Humans UPhosphate-binding protein PstS Not Available Escherichia coli (strain K12) - 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 inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
- Kingdom
- Inorganic compounds
- Super Class
- Homogeneous non-metal compounds
- Class
- Non-metal oxoanionic compounds
- Sub Class
- Non-metal phosphates
- Direct Parent
- Non-metal phosphates
- Alternative Parents
- Inorganic oxides
- Substituents
- Inorganic oxide / Non-metal phosphate
- Molecular Framework
- Not Available
- External Descriptors
- monovalent inorganic anion, phosphate ion (CHEBI:39745) / an inorganic salt (CPD0-1421)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 29505-79-1
- InChI Key
- NBIIXXVUZAFLBC-UHFFFAOYSA-M
- InChI
- InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1
- IUPAC Name
- dihydrogen phosphate
- SMILES
- [H]OP([O-])(=O)O[H]
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002105
- PubChem Compound
- 1003
- PubChem Substance
- 46507047
- ChemSpider
- 978
- BindingDB
- 50155534
- ChEBI
- 39745
- PDBe Ligand
- 2HP
- Wikipedia
- Dihydrogenphosphate
- PDB Entries
- 1a54 / 1a55 / 1gxu / 1ixi / 1jsc / 1pr9 / 2ddg / 2dem / 2dp6 / 2h0n … show 25 more
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 logP -1 Chemaxon pKa (Strongest Acidic) 1.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.59 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 13.53 m3·mol-1 Chemaxon Polarizability 5.53 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 - 0.977 Blood Brain Barrier + 0.9207 Caco-2 permeable - 0.7879 P-glycoprotein substrate Non-substrate 0.8476 P-glycoprotein inhibitor I Non-inhibitor 0.9826 P-glycoprotein inhibitor II Non-inhibitor 0.9914 Renal organic cation transporter Non-inhibitor 0.9565 CYP450 2C9 substrate Non-substrate 0.7927 CYP450 2D6 substrate Non-substrate 0.8404 CYP450 3A4 substrate Non-substrate 0.7313 CYP450 1A2 substrate Non-inhibitor 0.9194 CYP450 2C9 inhibitor Non-inhibitor 0.9058 CYP450 2D6 inhibitor Non-inhibitor 0.9299 CYP450 2C19 inhibitor Non-inhibitor 0.9126 CYP450 3A4 inhibitor Non-inhibitor 0.9441 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9794 Ames test Non AMES toxic 0.9246 Carcinogenicity Carcinogens 0.5888 Biodegradation Ready biodegradable 0.5362 Rat acute toxicity 1.8817 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9063 hERG inhibition (predictor II) Non-inhibitor 0.956
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]- 105.5333532 predictedDarkChem Lite v0.1.0 [M-H]- 114.67292 predictedDeepCCS 1.0 (2019) [M+H]+ 117.53554 predictedDeepCCS 1.0 (2019) [M+Na]+ 126.43712 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsL-xylulose reductase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on nad(p)h, quinone or similar compound as acceptor
- Specific Function
- Catalyzes the NADPH-dependent reduction of several pentoses, tetroses, trioses, alpha-dicarbonyl compounds and L-xylulose. Participates in the uronate cycle of glucose metabolism. May play a role i...
- Gene Name
- DCXR
- Uniprot ID
- Q7Z4W1
- Uniprot Name
- L-xylulose reductase
- Molecular Weight
- 25912.875 Da
References
2. DetailsPhosphate-binding protein PstS
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Phosphate ion transmembrane-transporting atpase activity
- Specific Function
- Part of the ABC transporter complex PstSACB involved in phosphate import.
- Gene Name
- pstS
- Uniprot ID
- P0AG82
- Uniprot Name
- Phosphate-binding protein PstS
- Molecular Weight
- 37023.665 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52