Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
Name1,6-Fructose Diphosphate (Linear Form)
Accession NumberDB02512  (EXPT00120)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 340.1157
Monoisotopic: 339.996048936
Chemical FormulaC6H14O12P2
InChI KeyInChIKey=XPYBSIWDXQFNMH-PQLUHFTBSA-N
InChI
InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1
IUPAC Name
{[(3S,4S,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid
SMILES
O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganophosphorus Compounds
ClassOrganic Phosphoric Acids and Derivatives
SubclassOrganophosphate Esters
Direct parentOrganophosphate Esters
Alternative parentsAcyloins; Organic Phosphoric Acids; Ketones; 1,2-Diols; Secondary Alcohols; Polyamines; Enolates; Aldehydes
Substituents1,2-diol; ketone; polyol; secondary alcohol; enolate; polyamine; alcohol; carbonyl group; aldehyde
Classification descriptionThis compound belongs to the organophosphate esters. These are organic compounds containing phosphoric acid ester functional group.
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 - 0.9591
Blood Brain Barrier + 0.8106
Caco-2 permeable - 0.7659
P-glycoprotein substrate Non-substrate 0.6232
P-glycoprotein inhibitor I Non-inhibitor 0.8692
P-glycoprotein inhibitor II Non-inhibitor 0.9469
Renal organic cation transporter Non-inhibitor 0.9432
CYP450 2C9 substrate Non-substrate 0.8367
CYP450 2D6 substrate Non-substrate 0.8426
CYP450 3A4 substrate Non-substrate 0.6432
CYP450 1A2 substrate Non-inhibitor 0.9066
CYP450 2C9 substrate Non-inhibitor 0.9026
CYP450 2D6 substrate Non-inhibitor 0.9104
CYP450 2C19 substrate Non-inhibitor 0.8745
CYP450 3A4 substrate Non-inhibitor 0.9437
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9786
Ames test Non AMES toxic 0.8305
Carcinogenicity Non-carcinogens 0.712
Biodegradation Ready biodegradable 0.5086
Rat acute toxicity 2.1060 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9578
hERG inhibition (predictor II) Non-inhibitor 0.8762
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.36e+01 g/lALOGPS
logP-1.6ALOGPS
logP-3.5ChemAxon
logS-1.4ALOGPS
pKa (strongest acidic)1.01ChemAxon
pKa (strongest basic)-3.5ChemAxon
physiological charge-4ChemAxon
hydrogen acceptor count10ChemAxon
hydrogen donor count7ChemAxon
polar surface area211.28ChemAxon
rotatable bond count9ChemAxon
refractivity59.31ChemAxon
polarizability25.23ChemAxon
number of rings0ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound189150
PubChem Substance46507105
ChemSpider2530463
HET2FP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Fructose-bisphosphate aldolase A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fructose-bisphosphate aldolase A P04075 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. 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. Pubmed

2. Fructose-bisphosphate aldolase B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fructose-bisphosphate aldolase B P05062 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. 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. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18