Trifluorofurnesyl Diphosphate

Identification

Name
Trifluorofurnesyl Diphosphate
Accession Number
DB02808
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 436.2975
Monoisotopic: 436.102760793
Chemical Formula
C15H25F3O7P2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Sesquiterpenoids
Direct Parent
Sesquiterpenoids
Alternative Parents
Organic pyrophosphates / Isoprenoid phosphates / Monoalkyl phosphates / Organooxygen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Alkyl phosphate / Farsesane sesquiterpenoid / Hydrocarbon derivative / Isoprenoid phosphate / Monoalkyl phosphate / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PXLMLAFPAPGGKK-GVCYOOEQSA-N
InChI
InChI=1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-
IUPAC Name
[({[(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES
CC(C)=CCC\C(C)=C\CC\C(=C\CO[[email protected]@](=O)(O)OP(O)(O)=O)C(F)(F)F

References

General References
Not Available
PubChem Compound
449547
PubChem Substance
46504774
ChemSpider
396042
ZINC
ZINC000002047050
PDBe Ligand
FFF
PDB Entries
5eau

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 Solubility0.0896 mg/mLALOGPS
logP2.95ALOGPS
logP3.98ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity97.66 m3·mol-1ChemAxon
Polarizability38.8 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5493
Blood Brain Barrier+0.8716
Caco-2 permeable-0.5901
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.7596
P-glycoprotein inhibitor IINon-inhibitor0.6604
Renal organic cation transporterNon-inhibitor0.9318
CYP450 2C9 substrateNon-substrate0.8368
CYP450 2D6 substrateNon-substrate0.8213
CYP450 3A4 substrateSubstrate0.5075
CYP450 1A2 substrateNon-inhibitor0.7928
CYP450 2C9 inhibitorNon-inhibitor0.7721
CYP450 2D6 inhibitorNon-inhibitor0.8768
CYP450 2C19 inhibitorNon-inhibitor0.744
CYP450 3A4 inhibitorNon-inhibitor0.8236
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9132
Ames testNon AMES toxic0.6878
CarcinogenicityNon-carcinogens0.5697
BiodegradationNot ready biodegradable0.9115
Rat acute toxicity2.6916 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8722
hERG inhibition (predictor II)Non-inhibitor0.7615
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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