This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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
Structure for 2-(aminomethyl)phenol (DB14855)
- Weight
- Average: 123.155
Monoisotopic: 123.068413914 - Chemical Formula
- C7H9NO
- Synonyms
- 2-HOBA
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
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
- 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
- External Links
- ChemSpider
- 63452
- BindingDB
- 50446752
- ChEMBL
- CHEMBL155572
- ZINC
- ZINC000000153936
Clinical Trials
- Clinical Trials
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Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Active Not Recruiting Prevention Atrial Fibrillation 1 somestatus stop reason just information to hide 2 Recruiting Prevention Primary Hypercholesterolemia 1 somestatus stop reason just information to hide 2 Recruiting Treatment Rheumatoid Arthritis 1 somestatus stop reason just information to hide 1, 2 Not Yet Recruiting Treatment Alzheimer's Disease (AD) / Mild Cognitive Impairment (MCI) 1 somestatus stop reason just information to hide
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
Property Value Source Water Solubility 41.2 mg/mL ALOGPS logP -0.55 ALOGPS logP -0.15 Chemaxon logS -0.48 ALOGPS pKa (Strongest Acidic) 8.32 Chemaxon pKa (Strongest Basic) 10.18 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 1 Chemaxon Refractivity 36.51 m3·mol-1 Chemaxon Polarizability 13.15 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-5900000000-8a03992f67ffbeb67777 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-5900000000-887e858decc6417cc41d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-9700000000-d4df93134f72cc8e3012 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0abc-4900000000-13040472d2dee8f56de7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-4a6c0b4cec8ad610daaa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gdi-9000000000-1b852b825a9454fff1c1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.2272092 predictedDarkChem Lite v0.1.0 [M-H]- 125.00021 predictedDeepCCS 1.0 (2019) [M+H]+ 123.6937092 predictedDarkChem Lite v0.1.0 [M+H]+ 127.02474 predictedDeepCCS 1.0 (2019) [M+Na]+ 123.3474092 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.43762 predictedDeepCCS 1.0 (2019)
Drug created at May 20, 2019 14:31 / Updated at June 12, 2020 16:53