NAV

2-(aminomethyl)phenol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
2-(aminomethyl)phenol
DrugBank Accession Number
DB14855
Background

2-(aminomethyl)phenol is under investigation in clinical trial NCT03556319 (2-HOBA: Multiple Dosing Study in Older Adults).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 123.155
Monoisotopic: 123.068413914
Chemical Formula
C7H9NO
Synonyms
  • 2-HOBA
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
696R5N4NRM
CAS number
932-30-9
InChI Key
KPRZOPQOBJRYSW-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2
IUPAC Name
2-(aminomethyl)phenol
SMILES
NCC1=CC=CC=C1O

References

General References
Not Available
ChemSpider
63452
BindingDB
50446752
ChEMBL
CHEMBL155572
ZINC
ZINC000000153936

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingPreventionAtrial Fibrillation1
2RecruitingPreventionPrimary Hypercholesterolemia1
2RecruitingTreatmentRheumatoid Arthritis1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility41.2 mg/mLALOGPS
logP-0.55ALOGPS
logP-0.15Chemaxon
logS-0.48ALOGPS
pKa (Strongest Acidic)8.32Chemaxon
pKa (Strongest Basic)10.18Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity36.51 m3·mol-1Chemaxon
Polarizability13.15 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-5900000000-8a03992f67ffbeb67777
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-5900000000-887e858decc6417cc41d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9700000000-d4df93134f72cc8e3012
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-4900000000-13040472d2dee8f56de7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-4a6c0b4cec8ad610daaa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gdi-9000000000-1b852b825a9454fff1c1
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]-123.2272092
predicted
DarkChem Lite v0.1.0
[M-H]-125.00021
predicted
DeepCCS 1.0 (2019)
[M+H]+123.6937092
predicted
DarkChem Lite v0.1.0
[M+H]+127.02474
predicted
DeepCCS 1.0 (2019)
[M+Na]+123.3474092
predicted
DarkChem Lite v0.1.0
[M+Na]+135.43762
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 14:31 / Updated at June 12, 2020 16:53