(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

Identification

Generic Name
(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
DrugBank Accession Number
DB07221
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 419.3906
Monoisotopic: 419.188123484
Chemical Formula
C16H38O6P3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGeranylgeranyl pyrophosphate synthaseNot AvailableHumans
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
Medicalerrors
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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 organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Bisphosphonates
Direct Parent
Bisphosphonates
Alternative Parents
Tetraalkylphosphonium compounds / Organic phosphonic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Organic cations
Substituents
Aliphatic acyclic compound / Bisphosphonate / Hydrocarbon derivative / Organic cation / Organic oxide / Organic oxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound / Tetraalkylphosphonium compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QCMHKGWUOSRYCF-UHFFFAOYSA-O
InChI
InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1
IUPAC Name
[2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid
SMILES
CCCCCCCCCCCC[P+](C)(C)CC(P(O)(O)=O)P(O)(O)=O

References

General References
Not Available
PubChem Compound
24836815
PubChem Substance
99443692
ChemSpider
22376377
ZINC
ZINC000016052649
PDBe Ligand
742
PDB Entries
2z7i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
Water Solubility0.114 mg/mLALOGPS
logP3.02ALOGPS
logP2.77ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity104.31 m3·mol-1ChemAxon
Polarizability43.69 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9983
Blood Brain Barrier+0.7628
Caco-2 permeable-0.5872
P-glycoprotein substrateSubstrate0.569
P-glycoprotein inhibitor INon-inhibitor0.9375
P-glycoprotein inhibitor IINon-inhibitor0.863
Renal organic cation transporterNon-inhibitor0.9346
CYP450 2C9 substrateNon-substrate0.8263
CYP450 2D6 substrateNon-substrate0.8128
CYP450 3A4 substrateNon-substrate0.5889
CYP450 1A2 substrateNon-inhibitor0.8191
CYP450 2C9 inhibitorNon-inhibitor0.8114
CYP450 2D6 inhibitorNon-inhibitor0.8961
CYP450 2C19 inhibitorNon-inhibitor0.7826
CYP450 3A4 inhibitorNon-inhibitor0.9423
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9835
Ames testNon AMES toxic0.7569
CarcinogenicityNon-carcinogens0.5189
BiodegradationReady biodegradable0.8581
Rat acute toxicity2.4507 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5955
hERG inhibition (predictor II)Non-inhibitor0.8031
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
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
Uniprot Name
Geranylgeranyl pyrophosphate synthase
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. [Article]

Drug created on September 15, 2010 21:19 / Updated on June 12, 2020 16:52