Details of the Drug

General Information of Drug (ID: DMAWTUL)

Drug Name

Trifluoroethanol

Synonyms

2,2,2-TRIFLUOROETHANOL; 75-89-8; Trifluoroethanol; Ethanol, 2,2,2-trifluoro-; Trifluoroethyl alcohol; 2,2,2-Trifluoroethan-1-Ol; Fluorinol 85; 2,2,2-Trifluoroethyl alcohol; trifluoro ethanol; TFE; Perfluoro-1,1-dihydroethanol; tfetoh; NSC 451; CF3CH2OH; 2,2,2-trifluoro-ethanol; beta,beta,beta-Trifluoroethyl alcohol; UNII-8T8I76KYF1; TFEA; 2,2,2-TRIFLUORETHANOL; 1h,1h-trifluoroethanol; EINECS 200-913-6; BRN 1733203; ethanol, 2,2,2-trifluoro; AI3-25486; 8T8I76KYF1; CHEBI:42330; RHQDFWAXVIIEBN-UHFFFAOYSA-N; MFCD00004672

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

100.04

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C2H3F3O
IUPAC Name: 2,2,2-trifluoroethanol
Canonical SMILES: C(C(F)(F)F)O
InChI: InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
InChIKey: RHQDFWAXVIIEBN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6409
ChEBI ID: CHEMBL42330
CAS Number: 75-89-8
UNII: 8T8I76KYF1
DrugBank ID: DB03226
TTD ID: D09NJF

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Entamoeba Alcohol dehydrogenase 2 (Entamo ADH2)	TTJS7O4	ADH2_ENTHI	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Alternative prion protein (PRNP)	OTE85L1Q	APRIO_HUMAN	Protein Interaction/Cellular Processes	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2	Membrane interactions and conformational preferences of human and avian prion N-terminal tandem repeats: the role of copper(II) ions, pH, and membrane mimicking environments. J Phys Chem B. 2010 Nov 4;114(43):13830-8. doi: 10.1021/jp1033036.