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Identification
Name(1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
Accession NumberDB07873
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 346.294
Monoisotopic: 346.131026274
Chemical FormulaC12H28O7P2
InChI KeyInChIKey=KKVZONPEMODBBG-UHFFFAOYSA-N
InChI
InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)
IUPAC Name
(1-hydroxy-1-phosphonododecyl)phosphonic acid
SMILES
CCCCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphonic acids and derivatives
Sub ClassBisphosphonates
Direct ParentBisphosphonates
Alternative Parents
Substituents
  • Bisphosphonate
  • Organophosphonic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption-0.8386
Blood Brain Barrier+0.8165
Caco-2 permeable-0.6504
P-glycoprotein substrateSubstrate0.534
P-glycoprotein inhibitor INon-inhibitor0.9211
P-glycoprotein inhibitor IINon-inhibitor0.9793
Renal organic cation transporterNon-inhibitor0.9671
CYP450 2C9 substrateNon-substrate0.7798
CYP450 2D6 substrateNon-substrate0.8213
CYP450 3A4 substrateNon-substrate0.6175
CYP450 1A2 substrateNon-inhibitor0.7815
CYP450 2C9 inhibitorNon-inhibitor0.8441
CYP450 2D6 inhibitorNon-inhibitor0.8902
CYP450 2C19 inhibitorNon-inhibitor0.8286
CYP450 3A4 inhibitorNon-inhibitor0.9207
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9787
Ames testNon AMES toxic0.8131
CarcinogenicityNon-carcinogens0.6904
BiodegradationNot ready biodegradable0.6265
Rat acute toxicity1.8424 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8688
hERG inhibition (predictor II)Non-inhibitor0.7866
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.11 mg/mLALOGPS
logP1.57ALOGPS
logP2.07ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)0.69ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity80.6 m3·mol-1ChemAxon
Polarizability34.83 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins.
Gene Name:
GGPS1
Uniprot ID:
O95749
Molecular Weight:
34870.625 Da
References
  1. 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:10592235 ]
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Drug created on September 15, 2010 15:26 / Updated on September 16, 2013 18:07