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

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

External Links

PubChem Compound: 46937163
PubChem Substance: 99445082
ChemSpider: 22378312
ZINC: ZINC000053683246
PDBe Ligand: TF5

PDB Entries

2op3

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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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	0.0297 mg/mL	ALOGPS
logP	3.04	ALOGPS
logP	3.2	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.1	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	29.46 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	64.6 m³·mol^-1	Chemaxon
Polarizability	23.76 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.996
Blood Brain Barrier	+	0.9482
Caco-2 permeable	+	0.7015
P-glycoprotein substrate	Non-substrate	0.6496
P-glycoprotein inhibitor I	Inhibitor	0.7698
P-glycoprotein inhibitor II	Inhibitor	0.865
Renal organic cation transporter	Non-inhibitor	0.749
CYP450 2C9 substrate	Non-substrate	0.8102
CYP450 2D6 substrate	Non-substrate	0.7598
CYP450 3A4 substrate	Non-substrate	0.623
CYP450 1A2 substrate	Inhibitor	0.6764
CYP450 2C9 inhibitor	Inhibitor	0.5578
CYP450 2D6 inhibitor	Non-inhibitor	0.8715
CYP450 2C19 inhibitor	Inhibitor	0.6047
CYP450 3A4 inhibitor	Non-inhibitor	0.8761
CYP450 inhibitory promiscuity	High CYP Inhibitory Promiscuity	0.6602
Ames test	Non AMES toxic	0.9091
Carcinogenicity	Non-carcinogens	0.7931
Biodegradation	Not ready biodegradable	0.9768
Rat acute toxicity	2.4075 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.8586
hERG inhibition (predictor II)	Inhibitor	0.6322

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-006t-1190000000-0a5d2ae1e2a1e8490559
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-4090000000-d7c104f14da75db9dbc5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-69c51640b666659063d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xr-0190000000-5279bb60ea1cdf1910b6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-9080000000-13a219cd9038488b16a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-0690000000-93e9717fd2de9cec4e95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-1490000000-4444c5b4e15c146abb1a
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]-	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

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Details1. Cathepsin S

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General Function: Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules and MHC class II antigen presentation (PubMed:30612035). The bond-specificity of this proteinase is in part similar to the specificities of cathepsin L
Specific Function: collagen binding
Gene Name: CTSS
Uniprot ID: P25774
Uniprot Name: Cathepsin S
Molecular Weight: 37495.49 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]
Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at September 15, 2010 21:33 / Updated at August 26, 2024 19:22

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

Identification

Structure for 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL (DB08611)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References