NAV

TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL

Identification

Generic Name
TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
DrugBank Accession Number
DB08654
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 163.2163
Monoisotopic: 163.099714043
Chemical Formula
C10H13NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
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
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IIMSEFZOOYSTDO-UWVGGRQHSA-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
(1S,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
PubChem Compound
6420130
PubChem Substance
99445125
ChemSpider
4925694
BindingDB
50023139
ChEMBL
CHEMBL46439
ZINC
ZINC000008699423
PDBe Ligand
TTL
PDB Entries
2an5

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 Solubility10.8 mg/mLALOGPS
logP0.28ALOGPS
logP1.01Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)13.89Chemaxon
pKa (Strongest Basic)9.42Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity48.07 m3·mol-1Chemaxon
Polarizability18.05 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9806
Blood Brain Barrier+0.7659
Caco-2 permeable+0.5312
P-glycoprotein substrateNon-substrate0.5114
P-glycoprotein inhibitor INon-inhibitor0.9146
P-glycoprotein inhibitor IINon-inhibitor0.9707
Renal organic cation transporterNon-inhibitor0.8122
CYP450 2C9 substrateNon-substrate0.7549
CYP450 2D6 substrateNon-substrate0.7343
CYP450 3A4 substrateNon-substrate0.5936
CYP450 1A2 substrateNon-inhibitor0.5078
CYP450 2C9 inhibitorNon-inhibitor0.8522
CYP450 2D6 inhibitorNon-inhibitor0.7557
CYP450 2C19 inhibitorNon-inhibitor0.7792
CYP450 3A4 inhibitorNon-inhibitor0.9249
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6471
Ames testNon AMES toxic0.5254
CarcinogenicityNon-carcinogens0.9314
BiodegradationNot ready biodegradable0.739
Rat acute toxicity2.3478 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8944
hERG inhibition (predictor II)Non-inhibitor0.5574
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-MSsplash10-0f7k-2900000000-8c707e76b712159c53a9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0900000000-0ae6a745fce79d16b96f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-b2520ae91a4bb447bbb1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-c1a923561960da34199d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-74998953d236dcc42c61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9500000000-a788bd9d28f8b065a48b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-5900000000-8af3a95dfdf79238753d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.0314478
predicted
DarkChem Lite v0.1.0
[M-H]-134.96004
predicted
DeepCCS 1.0 (2019)
[M+H]+137.0398478
predicted
DarkChem Lite v0.1.0
[M+H]+137.04619
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.0886478
predicted
DarkChem Lite v0.1.0
[M+Na]+144.29903
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phenylethanolamine 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
  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. [Article]

Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52