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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-Aminophenol
Identification
- Name
- 2-Aminophenol
- Accession Number
- DB01726 (EXPT00102)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- CI 76520 / CI-76520
- Categories
- UNII
- 23RH73DZ65
- CAS number
- 95-55-6
- Weight
- Average: 109.1259
Monoisotopic: 109.052763851 - Chemical Formula
- C6H7NO
- 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
Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
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
- ChEBI
- 18112
- ChEMBL
- CHEMBL28319
- HET
- 2AF
- Wikipedia
- 2-Aminophenol
- PDB Entries
- 1l4n
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 11.15 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
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
Taxonomy
- 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
- O-aminophenol / Aniline or substituted anilines / Aminophenol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- aminophenol (CHEBI:18112) / a phenol (2-AMINOPHENOL)
Targets
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:05