Dihydrogenphosphate Ion

Identification

Name
Dihydrogenphosphate Ion
Accession Number
DB02831  (EXPT00124)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
29505-79-1
Weight
Average: 96.9872
Monoisotopic: 96.969070064
Chemical Formula
H2O4P
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
OP(O)([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UL-xylulose reductaseNot AvailableHuman
UPhosphate-binding protein PstSNot AvailableEscherichia 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB02105
PubChem Compound
1003
PubChem Substance
46507047
ChemSpider
978
BindingDB
50155534
ChEBI
39745
HET
2HP
PDB Entries
1a54 / 1a55 / 1gxu / 1ixi / 1jsc / 1pr9 / 2ddg / 2dem / 2dp6 / 2h0n
show 16 more

Clinical Trials

Clinical Trials
Not Available

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
logP-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.59 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.53 m3·mol-1ChemAxon
Polarizability5.53 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.977
Blood Brain Barrier+0.9207
Caco-2 permeable-0.7879
P-glycoprotein substrateNon-substrate0.8476
P-glycoprotein inhibitor INon-inhibitor0.9826
P-glycoprotein inhibitor IINon-inhibitor0.9914
Renal organic cation transporterNon-inhibitor0.9565
CYP450 2C9 substrateNon-substrate0.7927
CYP450 2D6 substrateNon-substrate0.8404
CYP450 3A4 substrateNon-substrate0.7313
CYP450 1A2 substrateNon-inhibitor0.9194
CYP450 2C9 inhibitorNon-inhibitor0.9058
CYP450 2D6 inhibitorNon-inhibitor0.9299
CYP450 2C19 inhibitorNon-inhibitor0.9126
CYP450 3A4 inhibitorNon-inhibitor0.9441
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9794
Ames testNon AMES toxic0.9246
CarcinogenicityCarcinogens 0.5888
BiodegradationReady biodegradable0.5362
Rat acute toxicity1.8817 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9063
hERG inhibition (predictor II)Non-inhibitor0.956
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 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

Taxonomy

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
Non-metal phosphate / Inorganic oxide
Molecular Framework
Not Available
External Descriptors
monovalent inorganic anion, phosphate ion (CHEBI:39745) / an inorganic salt (CPD0-1421)

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  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. [PubMed:17016423]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:19