NAV

Trifluorofurnesyl Diphosphate

Identification

Generic Name
Trifluorofurnesyl Diphosphate
DrugBank Accession Number
DB02808
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 436.2975
Monoisotopic: 436.102760793
Chemical Formula
C15H25F3O7P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

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 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
Affected organisms
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[P@@](=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-3Chemaxon
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-MSsplash10-056s-9723100000-fd13bce6c27b18fe39b5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0003900000-1cf79c9b8241c6ff3d6f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aos-5439100000-d95aa75d3ea8c0c24cc9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-e29950d001ebc253bf6e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-2503900000-2409cf8c59cfce7d7778
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-4910000000-962efb3032a50bc4b013
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9100000000-876a15b2d8a1c17e6623
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.10204
predicted
DeepCCS 1.0 (2019)
[M+H]+186.25319
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.61488
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52