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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
External Identifiers Not Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII8T8I76KYF1
CAS numberNot Available
WeightAverage: 100.0398
Monoisotopic: 100.013599333
Chemical FormulaC2H3F3O
InChI KeyInChIKey=RHQDFWAXVIIEBN-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassFluorohydrins
Direct ParentFluorohydrins
Alternative Parents
Substituents
  • Fluorohydrin
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9937
Blood Brain Barrier+0.9909
Caco-2 permeable+0.6161
P-glycoprotein substrateNon-substrate0.8908
P-glycoprotein inhibitor INon-inhibitor0.9563
P-glycoprotein inhibitor IINon-inhibitor0.8165
Renal organic cation transporterNon-inhibitor0.9071
CYP450 2C9 substrateNon-substrate0.8386
CYP450 2D6 substrateNon-substrate0.8613
CYP450 3A4 substrateNon-substrate0.7743
CYP450 1A2 substrateNon-inhibitor0.5928
CYP450 2C9 inhibitorNon-inhibitor0.8426
CYP450 2D6 inhibitorNon-inhibitor0.9407
CYP450 2C19 inhibitorNon-inhibitor0.6912
CYP450 3A4 inhibitorNon-inhibitor0.907
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9294
Ames testNon AMES toxic0.55
CarcinogenicityCarcinogens 0.6797
BiodegradationNot ready biodegradable0.8476
Rat acute toxicity2.1031 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.966
hERG inhibition (predictor II)Non-inhibitor0.8917
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility55.8 mg/mLALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis Reference

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

US4434297
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Not Available
Gene Name:
ADH1C
Uniprot ID:
P00326
Molecular Weight:
39867.27 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein c-terminus binding
Specific Function:
Ras proteins bind GDP/GTP and possess intrinsic GTPase activity.
Gene Name:
HRAS
Uniprot ID:
P01112
Molecular Weight:
21297.97 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Thermophilic NAD(+)-dependent alcohol dehydrogenase. Bears mainly an ethanol-dehydrogenase activity.
Gene Name:
Not Available
Uniprot ID:
P42328
Molecular Weight:
36338.0 Da
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:17139284 ]
  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:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20