IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy
Targets (1)
Targets (1)

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Identification
Name2-Aminophenol
Accession NumberDB01726  (EXPT00102)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
External IDs CI 76520 / CI-76520
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII23RH73DZ65
CAS number95-55-6
WeightAverage: 109.1259
Monoisotopic: 109.052763851
Chemical FormulaC6H7NO
InChI KeyCDAWCLOXVUBKRW-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferaseProteinunknownNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)Q05603 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis Reference

Theodor Papenfuhs, "Process for the preparation of 5-hydroxyethylsulfonyl-2-aminophenol (ethers)." U.S. Patent US4613704, issued February, 1979.

US4613704
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point (°C)174 °CPhysProp
water solubility2E+004 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP0.62HANSCH,C ET AL. (1995)
logS-0.72ADME Research, USCD
pKa4.84 (at 20 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility116.0 mg/mLALOGPS
logP0.35ALOGPS
logP0.84ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)10.35ChemAxon
pKa (Strongest Basic)4.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.74 m3·mol-1ChemAxon
Polarizability11.15 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9498
Blood Brain Barrier-0.5904
Caco-2 permeable+0.662
P-glycoprotein substrateNon-substrate0.7899
P-glycoprotein inhibitor INon-inhibitor0.9848
P-glycoprotein inhibitor IINon-inhibitor0.9917
Renal organic cation transporterNon-inhibitor0.927
CYP450 2C9 substrateNon-substrate0.8201
CYP450 2D6 substrateNon-substrate0.7495
CYP450 3A4 substrateNon-substrate0.7588
CYP450 1A2 substrateNon-inhibitor0.6688
CYP450 2C9 inhibitorNon-inhibitor0.7238
CYP450 2D6 inhibitorNon-inhibitor0.9637
CYP450 2C19 inhibitorNon-inhibitor0.7316
CYP450 3A4 inhibitorNon-inhibitor0.9354
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6903
Ames testAMES toxic0.8781
CarcinogenicityNon-carcinogens0.7964
BiodegradationNot ready biodegradable0.7807
Rat acute toxicity2.0915 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8987
hERG inhibition (predictor II)Non-inhibitor0.9127
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0udi-2940000000-25ee431a814318b5cd43View in MoNA
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-00di-1391000000-c7b790c4abd26562c515View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a59-9500000000-64a0083db1618cc2d030View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0udi-0930000000-dca6cf7ac4a910fdb060View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-00di-0491000000-cee860404b79a1d6aa74View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-00di-0491000000-cee860404b79a1d6aa74View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0a4i-0900000000-a46bd7617baf2869204eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03fr-9700000000-bb6fb8e53538176fc3a7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03dl-9600000000-a6223641aa5dc0380c02View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014l-9000000000-9a3dae6cbb045cbf75c3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-9000000000-9bb70b310c6146ff4a8aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9000000000-db35f1e1ead0bce0cceaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-2900000000-58d470a79c69d9474181View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-3900000000-b3cb0ba9cdf9ed8d746dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-0a4i-7900000000-518eb832be87964ec0c6View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentAniline and substituted anilines
Alternative Parentso-Aminophenols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Primary aromatic amines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
SubstituentsAminophenol / O-aminophenol / Aniline or substituted anilines / Phenol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Primary aromatic amine / Hydrocarbon derivative / Organic nitrogen compound / Primary amine
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsaminophenol (CHEBI:18112 ) / a phenol (2-AMINOPHENOL )

Targets

Details
1. Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
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
  1. 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 ]
  2. 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 July 18, 2017 17:02