Identification
- Generic Name
- P-Nitrophenol
- DrugBank Accession Number
- DB04417
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for P-Nitrophenol (DB04417)
- Weight
- Average: 139.1088
Monoisotopic: 139.026943031 - Chemical Formula
- C6H5NO3
- Synonyms
- Not Available
- External IDs
- NSC-1317
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USulfotransferase 1A1 Not Available Humans UAlpha-amylase 2B Not Available Humans - 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.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 nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Nitrophenols
- Direct Parent
- Nitrophenols
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound / Nitrobenzene / Nitrophenol / Organic 1,3-dipolar compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- mononitrophenol (CHEBI:16836)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Y92ZL45L4R
- CAS number
- 100-02-7
- InChI Key
- BTJIUGUIPKRLHP-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
- IUPAC Name
- 4-nitrophenol
- SMILES
- OC1=CC=C(C=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001232
- KEGG Compound
- C00870
- PubChem Compound
- 980
- PubChem Substance
- 46507119
- ChemSpider
- 955
- ChEBI
- 16836
- ChEMBL
- CHEMBL14130
- ZINC
- ZINC000034828682
- Therapeutic Targets Database
- DNC000371
- PDBe Ligand
- NPO
- Wikipedia
- 4-Nitrophenol
- PDB Entries
- 1ls6 / 1vah / 1yek / 1z44 / 2d20 / 2i10 / 2wgz / 2zvp / 2zyv / 2zyw … show 59 more
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) 113.8 °C PhysProp boiling point (°C) 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 3.6 mg/mL ALOGPS logP 1.93 ALOGPS logP 1.61 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 7.07 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 34.36 m3·mol-1 Chemaxon Polarizability 12.22 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 + 0.9864 Blood Brain Barrier + 0.7201 Caco-2 permeable + 0.5667 P-glycoprotein substrate Non-substrate 0.8778 P-glycoprotein inhibitor I Non-inhibitor 0.8776 P-glycoprotein inhibitor II Non-inhibitor 0.9865 Renal organic cation transporter Non-inhibitor 0.8919 CYP450 2C9 substrate Non-substrate 0.7621 CYP450 2D6 substrate Non-substrate 0.8076 CYP450 3A4 substrate Non-substrate 0.5179 CYP450 1A2 substrate Inhibitor 0.5893 CYP450 2C9 inhibitor Non-inhibitor 0.8259 CYP450 2D6 inhibitor Non-inhibitor 0.952 CYP450 2C19 inhibitor Non-inhibitor 0.8826 CYP450 3A4 inhibitor Non-inhibitor 0.8723 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.812 Ames test Non AMES toxic 0.7376 Carcinogenicity Non-carcinogens 0.5316 Biodegradation Not ready biodegradable 0.7261 Rat acute toxicity 2.7067 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6671 hERG inhibition (predictor II) Non-inhibitor 0.9204
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sulfotransferase activity
- Specific Function
- Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of catecholamines, phenolic drugs and neurotransmitters. Has also estroge...
- Gene Name
- SULT1A1
- Uniprot ID
- P50225
- Uniprot Name
- Sulfotransferase 1A1
- Molecular Weight
- 34165.13 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Alpha-amylase activity
- Gene Name
- AMY2B
- Uniprot ID
- P19961
- Uniprot Name
- Alpha-amylase 2B
- Molecular Weight
- 57709.49 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. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52