CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
Identification
- Name
- CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
- Accession Number
- DB07597
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 163.2163
Monoisotopic: 163.099714043 - Chemical Formula
- C10H13NO
- Synonyms
- Not Available
Pharmacology
- Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset
- Indication
- Not Available
- Contraindications & Blackbox Warnings
- Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
- 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
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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
- Aralkylamines / Secondary alcohols / 1,2-aminoalcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1,2-aminoalcohol / Alcohol / Amine / Aralkylamine / Aromatic homopolycyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IIMSEFZOOYSTDO-VHSXEESVSA-N
- InChI
- InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1
- IUPAC Name
- (1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
- SMILES
- [H][C@]1(N)CCC2=CC=CC=C2[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6420129
- PubChem Substance
- 99444068
- ChemSpider
- 4925693
- ChEMBL
- CHEMBL46085
- ZINC
- ZINC000008699421
- PDBe Ligand
- CTL
- PDB Entries
- 2an3
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 10.8 mg/mL ALOGPS logP 0.28 ALOGPS logP 1.01 ChemAxon logS -1.2 ALOGPS pKa (Strongest Acidic) 13.89 ChemAxon pKa (Strongest Basic) 9.42 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 0 ChemAxon Refractivity 48.07 m3·mol-1 ChemAxon Polarizability 18.17 Å3 ChemAxon Number of Rings 2 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 + 0.9806 Blood Brain Barrier + 0.7659 Caco-2 permeable + 0.5312 P-glycoprotein substrate Non-substrate 0.5114 P-glycoprotein inhibitor I Non-inhibitor 0.9146 P-glycoprotein inhibitor II Non-inhibitor 0.9707 Renal organic cation transporter Non-inhibitor 0.8122 CYP450 2C9 substrate Non-substrate 0.7549 CYP450 2D6 substrate Non-substrate 0.7343 CYP450 3A4 substrate Non-substrate 0.5936 CYP450 1A2 substrate Non-inhibitor 0.5078 CYP450 2C9 inhibitor Non-inhibitor 0.8522 CYP450 2D6 inhibitor Non-inhibitor 0.7557 CYP450 2C19 inhibitor Non-inhibitor 0.7792 CYP450 3A4 inhibitor Non-inhibitor 0.9249 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6471 Ames test Non AMES toxic 0.5254 Carcinogenicity Non-carcinogens 0.9314 Biodegradation Not ready biodegradable 0.739 Rat acute toxicity 2.3478 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8944 hERG inhibition (predictor II) Non-inhibitor 0.5574
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

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- 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 21:23 / Updated on June 12, 2020 16:52