Identification
- Generic Name
- 2-Aminophenol
- DrugBank Accession Number
- DB01726
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Aminophenol (DB01726)
- Weight
- Average: 109.1259
Monoisotopic: 109.052763851 - Chemical Formula
- C6H7NO
- Synonyms
- 2-Aminophenol
- External IDs
- CI 76520
- CI-76520
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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
Target Actions Organism UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Aniline and substituted anilines
- Direct Parent
- Aniline and substituted anilines
- Alternative Parents
- o-Aminophenols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Primary amines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Amine / Aminophenol / Aniline or substituted anilines / Aromatic homomonocyclic compound / Hydrocarbon derivative / O-aminophenol / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- aminophenol (CHEBI:18112) / a phenol (2-AMINOPHENOL)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 23RH73DZ65
- CAS number
- 95-55-6
- InChI Key
- CDAWCLOXVUBKRW-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
- IUPAC Name
- 2-aminophenol
- SMILES
- NC1=CC=CC=C1O
References
- Synthesis Reference
Theodor Papenfuhs, "Process for the preparation of 5-hydroxyethylsulfonyl-2-aminophenol (ethers)." U.S. Patent US4613704, issued February, 1979.
US4613704- General References
- Not Available
- External Links
- KEGG Compound
- C01987
- PubChem Compound
- 5801
- PubChem Substance
- 46507983
- ChemSpider
- 5596
- 1740241
- ChEBI
- 18112
- ChEMBL
- CHEMBL28319
- ZINC
- ZINC000000157526
- PDBe Ligand
- 2AF
- Wikipedia
- 2-Aminophenol
- PDB Entries
- 1l4n / 7jqw / 7kbn / 8ihg
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 174 °C PhysProp water solubility 2E+004 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 0.62 HANSCH,C ET AL. (1995) logS -0.72 ADME Research, USCD pKa 4.84 (at 20 °C) PERRIN,DD (1965) - Predicted Properties
Property Value Source Water Solubility 116.0 mg/mL ALOGPS logP 0.35 ALOGPS logP 0.84 Chemaxon logS 0.02 ALOGPS pKa (Strongest Acidic) 10.35 Chemaxon pKa (Strongest Basic) 4.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 46.25 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 32.74 m3·mol-1 Chemaxon Polarizability 11.16 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
Property Value Probability Human Intestinal Absorption + 0.9498 Blood Brain Barrier - 0.5904 Caco-2 permeable + 0.662 P-glycoprotein substrate Non-substrate 0.7899 P-glycoprotein inhibitor I Non-inhibitor 0.9848 P-glycoprotein inhibitor II Non-inhibitor 0.9917 Renal organic cation transporter Non-inhibitor 0.927 CYP450 2C9 substrate Non-substrate 0.8201 CYP450 2D6 substrate Non-substrate 0.7495 CYP450 3A4 substrate Non-substrate 0.7588 CYP450 1A2 substrate Non-inhibitor 0.6688 CYP450 2C9 inhibitor Non-inhibitor 0.7238 CYP450 2D6 inhibitor Non-inhibitor 0.9637 CYP450 2C19 inhibitor Non-inhibitor 0.7316 CYP450 3A4 inhibitor Non-inhibitor 0.9354 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6903 Ames test AMES toxic 0.8781 Carcinogenicity Non-carcinogens 0.7964 Biodegradation Not ready biodegradable 0.7807 Rat acute toxicity 2.0915 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8987 hERG inhibition (predictor II) Non-inhibitor 0.9127
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 115.9695819 predictedDarkChem Lite v0.1.0 [M-H]- 122.661064 predictedDeepCCS 1.0 (2019) [M+H]+ 116.6764819 predictedDarkChem Lite v0.1.0 [M+H]+ 124.60368 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.0014819 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.73741 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
- Specific Function
- Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
- Gene Name
- cobT
- Uniprot ID
- Q05603
- Uniprot Name
- Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
- Molecular Weight
- 36612.305 Da
References
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51