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targets (2) transporters (1)
for drugs
Identification
Name P-Nitrophenol
Accession Number DB04417 (EXPT02385)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number 100-02-7
Weight Average: 139.1088
Monoisotopic: 139.026943031
Chemical Formula C6H5NO3
InChI Key InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
Plain Text
IUPAC Name
4-nitrophenol
SMILES
OC1=CC=C(C=C1)[N+]([O-])=O
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
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
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
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 113.8 °C PhysProp
boiling point 279 °C PhysProp
water solubility 1.16E+004 mg/L (at 20 °C) SCHWARZENBACH,RP ET AL (1988)
logP 1.91 HANSCH,C ET AL. (1995)
logS -0.74 ADME Research, USCD
pKa 7.15 (at 25 °C) SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
Property Value Source
water solubility 3.60e+00 g/l ALOGPS
logP 1.93 ALOGPS
logP 1.61 ChemAxon
logS -1.6 ALOGPS
pKa (strongest acidic) 7.04 ChemAxon
pKa (strongest basic) -7.1 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 3 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 66.05 ChemAxon
rotatable bond count 1 ChemAxon
refractivity 35.36 ChemAxon
polarizability 12.18 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C00870 Link_out
PubChem Compound 980 Link_out
PubChem Substance 46507119 Link_out
ChEBI 16836 Link_out
ChEMBL 16836 Link_out
Therapeutic Targets Database DNC000371 Link_out
HET NPO Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Sulfotransferase 1A1

Pharmacological action: unknown

Catalyzes the sulfate conjugation of catecholamines, phenolic drugs and neurotransmitters. Is also responsible for the sulfation and activation of minoxidil. Mediates the metabolic activation of carcinogenic N-hydroxyarylamines to DNA binding products and could so participate as modulating factor of cancer risk

Organism class: human
UniProt ID: P50225 Link_out
Gene: SULT1A1 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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
  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

2. Alpha-amylase 2B

Pharmacological action: unknown
Organism class: human
UniProt ID: P19961 Link_out
Gene: AMY2B
SNPs: SNPJam Report Link_out

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
  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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed
Transporters

1. Multidrug resistance protein 1

Actions: inhibitor

Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells

UniProt ID: P08183 Link_out
Gene: ABCB1 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Wang E, Lew K, Barecki M, Casciano CN, Clement RP, Johnson WW: Quantitative distinctions of active site molecular recognition by P-glycoprotein and cytochrome P450 3A4. Chem Res Toxicol. 2001 Dec;14(12):1596-603. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:23