(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine
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Identification
- Generic Name
- (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine
- DrugBank Accession Number
- DB08128
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 227.2256
Monoisotopic: 227.092184004 - Chemical Formula
- C12H12F3N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Tetralins
- Sub Class
- Not Available
- Direct Parent
- Tetralins
- Alternative Parents
- Indanes / Aralkylamines / Organofluorides / Monoalkylamines / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Aralkylamine / Aromatic homopolycyclic compound / Hydrocarbon derivative / Indane / Organic nitrogen compound / Organofluoride / Organohalogen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HHIJEPNAHYLKPE-RNSXUZJQSA-N
- InChI
- InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1
- IUPAC Name
- (1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-11-amine
- SMILES
- [H][C@]12CC[C@]([H])(C3=C(C=CC=C13)C(F)(F)F)[C@@]2([H])N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937127
- PubChem Substance
- 99444599
- ChemSpider
- 25058962
- ZINC
- ZINC000026290186
- PDBe Ligand
- LT3
- PDB Entries
- 3hcc
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 0.451 mg/mL ALOGPS logP 3.09 ALOGPS logP 2.63 Chemaxon logS -2.7 ALOGPS pKa (Strongest Basic) 9.94 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 55.38 m3·mol-1 Chemaxon Polarizability 20.87 Å3 Chemaxon Number of Rings 3 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 + 1.0 Blood Brain Barrier + 0.9933 Caco-2 permeable + 0.5768 P-glycoprotein substrate Non-substrate 0.7986 P-glycoprotein inhibitor I Non-inhibitor 0.7018 P-glycoprotein inhibitor II Non-inhibitor 0.7008 Renal organic cation transporter Non-inhibitor 0.7489 CYP450 2C9 substrate Non-substrate 0.8237 CYP450 2D6 substrate Non-substrate 0.7044 CYP450 3A4 substrate Non-substrate 0.6329 CYP450 1A2 substrate Inhibitor 0.8571 CYP450 2C9 inhibitor Non-inhibitor 0.6738 CYP450 2D6 inhibitor Non-inhibitor 0.7909 CYP450 2C19 inhibitor Inhibitor 0.5097 CYP450 3A4 inhibitor Non-inhibitor 0.7532 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5137 Ames test AMES toxic 0.6381 Carcinogenicity Non-carcinogens 0.8549 Biodegradation Not ready biodegradable 0.963 Rat acute toxicity 2.7726 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9809 hERG inhibition (predictor II) Non-inhibitor 0.5184
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ot-3890000000-aafc94030d51e5838225 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-10f0f9ceb90a3ebabd64 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-ed65b5fcb60ffa9e582f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-4b8dd1d8a83f2658fb37 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-948a8e1395ae266fde91 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001m-4930000000-ec07eb3192cfe59a181b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-1490000000-3b19eb0fa7a48e2a79e9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsPhenylethanolamine N-methyltransferase
- 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. [Article]
Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52