NAV

2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL

Identification

Generic Name
2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL
DrugBank Accession Number
DB08611
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 268.2311
Monoisotopic: 268.071114211
Chemical Formula
C14H11F3O2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCathepsin SNot 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Phenoxy compounds / Phenol ethers / Fluorobenzenes / Alkyl aryl ethers / Aryl fluorides / Primary alcohols / Organofluorides / Hydrocarbon derivatives
Substituents
Alcohol / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Biphenyl / Ether / Fluorobenzene / Halobenzene / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AGXPXFPIOHNDAN-UHFFFAOYSA-N
InChI
InChI=1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2
IUPAC Name
2-({2',3',4'-trifluoro-[1,1'-biphenyl]-2-yl}oxy)ethan-1-ol
SMILES
OCCOC1=C(C=CC=C1)C1=C(F)C(F)=C(F)C=C1

References

General References
Not Available
PubChem Compound
46937163
PubChem Substance
99445082
ChemSpider
22378312
ZINC
ZINC000053683246
PDBe Ligand
TF5
PDB Entries
2op3

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 Solubility0.0297 mg/mLALOGPS
logP3.04ALOGPS
logP3.2Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity64.6 m3·mol-1Chemaxon
Polarizability23.76 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.996
Blood Brain Barrier+0.9482
Caco-2 permeable+0.7015
P-glycoprotein substrateNon-substrate0.6496
P-glycoprotein inhibitor IInhibitor0.7698
P-glycoprotein inhibitor IIInhibitor0.865
Renal organic cation transporterNon-inhibitor0.749
CYP450 2C9 substrateNon-substrate0.8102
CYP450 2D6 substrateNon-substrate0.7598
CYP450 3A4 substrateNon-substrate0.623
CYP450 1A2 substrateInhibitor0.6764
CYP450 2C9 inhibitorInhibitor0.5578
CYP450 2D6 inhibitorNon-inhibitor0.8715
CYP450 2C19 inhibitorInhibitor0.6047
CYP450 3A4 inhibitorNon-inhibitor0.8761
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6602
Ames testNon AMES toxic0.9091
CarcinogenicityNon-carcinogens0.7931
BiodegradationNot ready biodegradable0.9768
Rat acute toxicity2.4075 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8586
hERG inhibition (predictor II)Inhibitor0.6322
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-MSsplash10-006t-1190000000-0a5d2ae1e2a1e8490559
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-4090000000-d7c104f14da75db9dbc5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-69c51640b666659063d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-0190000000-5279bb60ea1cdf1910b6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9080000000-13a219cd9038488b16a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0690000000-93e9717fd2de9cec4e95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1490000000-4444c5b4e15c146abb1a
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]-165.36598
predicted
DeepCCS 1.0 (2019)
[M+H]+167.72397
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.81712
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Cathepsin S
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Proteoglycan binding
Specific Function
Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond-specificity of this proteinase is in part similar to the specificities of cathe...
Gene Name
CTSS
Uniprot ID
P25774
Uniprot Name
Cathepsin S
Molecular Weight
37495.49 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 at September 15, 2010 21:33 / Updated at June 12, 2020 16:52