2-(3-NITROPHENYL)ACETIC ACID
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Identification
- Generic Name
- 2-(3-NITROPHENYL)ACETIC ACID
- DrugBank Accession Number
- DB08193
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 181.1455
Monoisotopic: 181.037507717 - Chemical Formula
- C8H7NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPenicillin G acylase Not Available Escherichia coli - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Nitrobenzenes
- Direct Parent
- Nitrobenzenes
- Alternative Parents
- Nitroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Nitroaromatic compound / Nitrobenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WUKHOVCMWXMOOA-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)
- IUPAC Name
- 2-(3-nitrophenyl)acetic acid
- SMILES
- OC(=O)CC1=CC(=CC=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15876
- PubChem Substance
- 99444664
- ChemSpider
- 15089
- ChEMBL
- CHEMBL139020
- ZINC
- ZINC000000156946
- PDBe Ligand
- MNP
- PDB Entries
- 1ai5 / 7y2a / 7y2r / 7y2s / 7y2t / 7y2u / 7y2v / 7y2w / 7y2x
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.796 mg/mL ALOGPS logP 1.68 ALOGPS logP 1.55 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 3.24 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.44 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 43.69 m3·mol-1 Chemaxon Polarizability 16.26 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7003 Blood Brain Barrier + 0.7824 Caco-2 permeable + 0.5307 P-glycoprotein substrate Non-substrate 0.8552 P-glycoprotein inhibitor I Non-inhibitor 0.9186 P-glycoprotein inhibitor II Non-inhibitor 0.9777 Renal organic cation transporter Non-inhibitor 0.9449 CYP450 2C9 substrate Non-substrate 0.7764 CYP450 2D6 substrate Non-substrate 0.8543 CYP450 3A4 substrate Non-substrate 0.5995 CYP450 1A2 substrate Inhibitor 0.8456 CYP450 2C9 inhibitor Non-inhibitor 0.9472 CYP450 2D6 inhibitor Non-inhibitor 0.9486 CYP450 2C19 inhibitor Non-inhibitor 0.9062 CYP450 3A4 inhibitor Non-inhibitor 0.9735 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.968 Ames test AMES toxic 0.9106 Carcinogenicity Carcinogens 0.5209 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.1608 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8675 hERG inhibition (predictor II) Non-inhibitor 0.9581
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01sa-9600000000-39d28b9f189a412186ab Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.1579946 predictedDarkChem Lite v0.1.0 [M-H]- 128.74826 predictedDeepCCS 1.0 (2019) [M+H]+ 143.9725946 predictedDarkChem Lite v0.1.0 [M+H]+ 132.02556 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.4250946 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.59085 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPenicillin G acylase
- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Penicillin amidase activity
- Specific Function
- Not Available
- Gene Name
- pac
- Uniprot ID
- P06875
- Uniprot Name
- Penicillin G acylase
- Molecular Weight
- 94642.025 Da
References
- 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 September 15, 2010 21:29 / Updated at June 12, 2020 16:52