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Identification
NameDiphosphate
Accession NumberDB04160  (EXPT01258)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number2466-09-3
WeightAverage: 173.9433
Monoisotopic: 173.911925378
Chemical FormulaO7P2
InChI KeyXPPKVPWEQAFLFU-UHFFFAOYSA-J
InChI
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
IUPAC Name
(phosphonatooxy)phosphonate
SMILES
[O-]P([O-])(=O)OP([O-])([O-])=O
Mass SpecNot Available
Taxonomy
KingdomInorganic Compounds
SuperclassHomogeneous Non-metal Compounds
ClassNon-metal Oxoanionic Compounds
SubclassNon-metal Pyrophosphates
Direct parentNon-metal Pyrophosphates
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionThis compound belongs to the non-metal pyrophosphates. These are inorganic non-metallic compoundscontaining a pyrophosphate as its largest oxoanion.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.7458
Blood Brain Barrier + 0.9868
Caco-2 permeable - 0.6915
P-glycoprotein substrate Non-substrate 0.8723
P-glycoprotein inhibitor I Non-inhibitor 0.9435
P-glycoprotein inhibitor II Non-inhibitor 0.9596
Renal organic cation transporter Non-inhibitor 0.9497
CYP450 2C9 substrate Non-substrate 0.8692
CYP450 2D6 substrate Non-substrate 0.8528
CYP450 3A4 substrate Non-substrate 0.7126
CYP450 1A2 substrate Non-inhibitor 0.8947
CYP450 2C9 substrate Non-inhibitor 0.8759
CYP450 2D6 substrate Non-inhibitor 0.9335
CYP450 2C19 substrate Non-inhibitor 0.8574
CYP450 3A4 substrate Non-inhibitor 0.9413
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9653
Ames test Non AMES toxic 0.828
Carcinogenicity Carcinogens 0.6317
Biodegradation Ready biodegradable 0.835
Rat acute toxicity 2.9431 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8422
hERG inhibition (predictor II) Non-inhibitor 0.973
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point61 °CPhysProp
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (strongest acidic)1.7ChemAxon
physiological charge-3ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count0ChemAxon
polar surface area135.61ChemAxon
rotatable bond count2ChemAxon
refractivity21.04ChemAxon
polarizability9.03ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MS
References
Synthesis Reference

Kiyoshi Nakayama, Hiroshi Hagino, “Method for preparing cytidine diphosphate choline.” U.S. Patent USRE0288861, issued August 15, 1972.

USRE0288861
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00013
PubChem Compound644102
PubChem Substance46507760
ChemSpider559142
ChEBI29888
ChEMBL
HETDPO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Adenylosuccinate synthetase

Kind: protein

Organism: Shigella flexneri

Pharmacological action: unknown

Components

Name UniProt ID Details
Adenylosuccinate synthetase Q83P33 Details

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
  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

2. NH(3)-dependent NAD(+) synthetase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
NH(3)-dependent NAD(+) synthetase P18843 Details

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
  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

3. Thymidylate kinase

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Thymidylate kinase O05891 Details

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
  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

4. Ferrichrome-iron receptor

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Ferrichrome-iron receptor P06971 Details

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
  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

5. Farnesyl diphosphate synthase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Farnesyl diphosphate synthase P22939 Details

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
  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

6. Isopentenyl-diphosphate Delta-isomerase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Isopentenyl-diphosphate Delta-isomerase Q46822 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23