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(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
Identification
- Name
- (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
- Accession Number
- DB08129
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol (DB08129)
- Weight
- Average: 205.177
Monoisotopic: 205.071448562 - Chemical Formula
- C9H10F3NO
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UPhenylethanolamine N-methyltransferase Not Available Humans - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
Products
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Aralkylamines / Secondary alcohols / 1,2-aminoalcohols / Organopnictogen compounds / Organofluorides / Monoalkylamines / Hydrocarbon derivatives / Aromatic alcohols / Alkyl fluorides
- Substituents
- 1,2-aminoalcohol / Alcohol / Alkyl fluoride / Alkyl halide / Amine / Aralkylamine / Aromatic alcohol / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RRBRWAPWPGAJMA-QMMMGPOBSA-N
- InChI
- InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1
- IUPAC Name
- (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
- SMILES
- [H][[email protected]](O)(CN)C1=CC=CC(=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 36688409
- PubChem Substance
- 99444600
- ChemSpider
- 25058963
- ZINC
- ZINC000001566179
- PDBe Ligand
- LT5
- PDB Entries
- 3hcf
Clinical Trials
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 7.8 mg/mL ALOGPS logP 1.06 ALOGPS logP 1.35 ChemAxon logS -1.4 ALOGPS pKa (Strongest Acidic) 14.05 ChemAxon pKa (Strongest Basic) 9.11 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 46.25 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 46.47 m3·mol-1 ChemAxon Polarizability 17.63 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9936 Blood Brain Barrier + 0.844 Caco-2 permeable + 0.5723 P-glycoprotein substrate Non-substrate 0.6898 P-glycoprotein inhibitor I Non-inhibitor 0.9019 P-glycoprotein inhibitor II Non-inhibitor 0.7726 Renal organic cation transporter Non-inhibitor 0.8762 CYP450 2C9 substrate Non-substrate 0.8948 CYP450 2D6 substrate Non-substrate 0.7083 CYP450 3A4 substrate Non-substrate 0.7952 CYP450 1A2 substrate Non-inhibitor 0.6934 CYP450 2C9 inhibitor Non-inhibitor 0.8393 CYP450 2D6 inhibitor Non-inhibitor 0.6669 CYP450 2C19 inhibitor Non-inhibitor 0.5667 CYP450 3A4 inhibitor Non-inhibitor 0.6534 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6929 Ames test Non AMES toxic 0.7895 Carcinogenicity Non-carcinogens 0.6482 Biodegradation Not ready biodegradable 0.9451 Rat acute toxicity 2.4014 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9174 hERG inhibition (predictor II) Non-inhibitor 0.5925
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phenylethanolamine n-methyltransferase activity
- Specific Function
- Converts noradrenaline to adrenaline.
- Gene Name
- PNMT
- Uniprot ID
- P11086
- Uniprot Name
- Phenylethanolamine N-methyltransferase
- Molecular Weight
- 30854.745 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. [PubMed:10592235]
Drug created on September 15, 2010 15:28 / Updated on June 12, 2020 10:52
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