(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
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Identification
- Generic Name
- (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
- DrugBank Accession Number
- DB07221
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 419.3906
Monoisotopic: 419.188123484 - Chemical Formula
- C16H38O6P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGeranylgeranyl pyrophosphate synthase Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 24836815
- PubChem Substance
- 99443692
- ChemSpider
- 22376377
- ZINC
- ZINC000016052649
- PDBe Ligand
- 742
- PDB Entries
- 2z7i
Clinical Trials
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
Property Value Source Water Solubility 0.114 mg/mL ALOGPS logP 3.02 ALOGPS logP 2.77 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 1.15 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.06 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 104.31 m3·mol-1 Chemaxon Polarizability 43.69 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9983 Blood Brain Barrier + 0.7628 Caco-2 permeable - 0.5872 P-glycoprotein substrate Substrate 0.569 P-glycoprotein inhibitor I Non-inhibitor 0.9375 P-glycoprotein inhibitor II Non-inhibitor 0.863 Renal organic cation transporter Non-inhibitor 0.9346 CYP450 2C9 substrate Non-substrate 0.8263 CYP450 2D6 substrate Non-substrate 0.8128 CYP450 3A4 substrate Non-substrate 0.5889 CYP450 1A2 substrate Non-inhibitor 0.8191 CYP450 2C9 inhibitor Non-inhibitor 0.8114 CYP450 2D6 inhibitor Non-inhibitor 0.8961 CYP450 2C19 inhibitor Non-inhibitor 0.7826 CYP450 3A4 inhibitor Non-inhibitor 0.9423 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9835 Ames test Non AMES toxic 0.7569 Carcinogenicity Non-carcinogens 0.5189 Biodegradation Ready biodegradable 0.8581 Rat acute toxicity 2.4507 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5955 hERG inhibition (predictor II) Non-inhibitor 0.8031
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-005a-9567000000-709307f1a6f0c1e36914 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.33708 predictedDeepCCS 1.0 (2019) [M+H]+ 194.78947 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.53656 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGeranylgeranyl pyrophosphate synthase
- 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
- 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 at September 15, 2010 21:19 / Updated at June 12, 2020 16:52