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Identification
NameTrifluoroethanol
Accession NumberDB03226  (EXPT01368)
TypeSmall Molecule
GroupsExperimental
Description

A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 100.0398
Monoisotopic: 100.013599333
Chemical FormulaC2H3F3O
InChI KeyRHQDFWAXVIIEBN-UHFFFAOYSA-N
InChI
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
IUPAC Name
2,2,2-trifluoroethan-1-ol
SMILES
OCC(F)(F)F
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Halides
ClassHalohydrins
SubclassFluorohydrins
Direct parentFluorohydrins
Alternative parentsPrimary Alcohols; Polyamines; Organofluorides; Alkyl Fluorides
Substituentspolyamine; primary alcohol; alcohol; organofluoride; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9937
Blood Brain Barrier + 0.9909
Caco-2 permeable + 0.6161
P-glycoprotein substrate Non-substrate 0.8908
P-glycoprotein inhibitor I Non-inhibitor 0.9563
P-glycoprotein inhibitor II Non-inhibitor 0.8165
Renal organic cation transporter Non-inhibitor 0.9071
CYP450 2C9 substrate Non-substrate 0.8386
CYP450 2D6 substrate Non-substrate 0.8613
CYP450 3A4 substrate Non-substrate 0.7743
CYP450 1A2 substrate Non-inhibitor 0.5928
CYP450 2C9 substrate Non-inhibitor 0.8426
CYP450 2D6 substrate Non-inhibitor 0.9407
CYP450 2C19 substrate Non-inhibitor 0.6912
CYP450 3A4 substrate Non-inhibitor 0.907
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9294
Ames test Non AMES toxic 0.55
Carcinogenicity Carcinogens 0.6797
Biodegradation Not ready biodegradable 0.8476
Rat acute toxicity 2.1031 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.966
hERG inhibition (predictor II) Non-inhibitor 0.8917
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility55.8ALOGPS
logP0.61ALOGPS
logP0.44ChemAxon
logS-0.25ALOGPS
pKa (Strongest Acidic)11.49ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity13.71 m3·mol-1ChemAxon
Polarizability5.61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Gary W. Astrologes, “Process for the preparation of trifluoroethanol.” U.S. Patent US4434297, issued January, 1953.

US4434297
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6409
PubChem Substance46505995
ChEBI42330
ChEMBL
HETETF
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Alcohol dehydrogenase

Kind: protein

Organism: Geobacillus stearothermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Alcohol dehydrogenase P42328 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Alcohol dehydrogenase 1C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alcohol dehydrogenase 1C P00326 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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. Pubmed

3. GTPase HRas

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
GTPase HRas P01112 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20