(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine

Identification

Name
(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine
Accession Number
DB08128
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 227.2256
Monoisotopic: 227.092184004
Chemical Formula
C12H12F3N
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhenylethanolamine N-methyltransferaseNot AvailableHumans
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
Medicalerrors
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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

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

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[6.2.1.0²,⁷]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
PubChem Compound
46937127
PubChem Substance
99444599
ChemSpider
25058962
ZINC
ZINC000026290186
PDBe Ligand
LT3
PDB Entries
3hcc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.451 mg/mLALOGPS
logP3.09ALOGPS
logP2.63ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)9.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.38 m3·mol-1ChemAxon
Polarizability20.87 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9933
Caco-2 permeable+0.5768
P-glycoprotein substrateNon-substrate0.7986
P-glycoprotein inhibitor INon-inhibitor0.7018
P-glycoprotein inhibitor IINon-inhibitor0.7008
Renal organic cation transporterNon-inhibitor0.7489
CYP450 2C9 substrateNon-substrate0.8237
CYP450 2D6 substrateNon-substrate0.7044
CYP450 3A4 substrateNon-substrate0.6329
CYP450 1A2 substrateInhibitor0.8571
CYP450 2C9 inhibitorNon-inhibitor0.6738
CYP450 2D6 inhibitorNon-inhibitor0.7909
CYP450 2C19 inhibitorInhibitor0.5097
CYP450 3A4 inhibitorNon-inhibitor0.7532
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5137
Ames testAMES toxic0.6381
CarcinogenicityNon-carcinogens0.8549
BiodegradationNot ready biodegradable0.963
Rat acute toxicity2.7726 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9809
hERG inhibition (predictor II)Non-inhibitor0.5184
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot 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
  1. 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 21:28 / Updated on June 12, 2020 16:52