Identification
- Generic Name
- (R)-4-Nitrostyrene oxide
- DrugBank Accession Number
- DB04777
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (R)-4-Nitrostyrene oxide (DB04777)
- Weight
- Average: 165.1461
Monoisotopic: 165.042593095 - Chemical Formula
- C8H7NO3
- Synonyms
- (2R)-2-(4-nitrophenyl)oxirane
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHalohydrin dehalogenase Not Available Agrobacterium tumefaciens - 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 / Oxacyclic compounds / Organic oxoazanium compounds / Epoxides / Dialkyl ethers / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / C-nitro compound / Dialkyl ether / Ether / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene / Organic 1,3-dipolar compound / Organic nitro compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 78038-43-4
- InChI Key
- YKIUTLHCSNCTDZ-QMMMGPOBSA-N
- InChI
- InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1
- IUPAC Name
- (2R)-2-(4-nitrophenyl)oxirane
- SMILES
- [O-][N+](=O)C1=CC=C(C=C1)[C@@H]1CO1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1237170
- PubChem Substance
- 46507469
- ChemSpider
- 1039557
- ZINC
- ZINC000001020829
- PDBe Ligand
- RNO
- PDB Entries
- 1zmt
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 0.885 mg/mL ALOGPS logP 1.8 ALOGPS logP 1.68 Chemaxon logS -2.3 ALOGPS pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 55.67 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 41.65 m3·mol-1 Chemaxon Polarizability 15.43 Å3 Chemaxon Number of Rings 2 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 + 1.0 Blood Brain Barrier + 0.9054 Caco-2 permeable + 0.5703 P-glycoprotein substrate Non-substrate 0.8724 P-glycoprotein inhibitor I Non-inhibitor 0.8695 P-glycoprotein inhibitor II Non-inhibitor 0.9388 Renal organic cation transporter Non-inhibitor 0.8829 CYP450 2C9 substrate Non-substrate 0.7895 CYP450 2D6 substrate Non-substrate 0.8261 CYP450 3A4 substrate Non-substrate 0.5275 CYP450 1A2 substrate Inhibitor 0.7453 CYP450 2C9 inhibitor Non-inhibitor 0.704 CYP450 2D6 inhibitor Non-inhibitor 0.9225 CYP450 2C19 inhibitor Non-inhibitor 0.579 CYP450 3A4 inhibitor Non-inhibitor 0.9672 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5186 Ames test AMES toxic 0.8767 Carcinogenicity Non-carcinogens 0.5061 Biodegradation Not ready biodegradable 0.7286 Rat acute toxicity 2.4273 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8908 hERG inhibition (predictor II) Non-inhibitor 0.9237
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014j-6900000000-c953c9999249eeb7a42d 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]- 138.6125092 predictedDarkChem Lite v0.1.0 [M-H]- 134.48807 predictedDeepCCS 1.0 (2019) [M+H]+ 138.6590092 predictedDarkChem Lite v0.1.0 [M+H]+ 136.57707 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.8208092 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.7154 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Agrobacterium tumefaciens
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- hheC
- Uniprot ID
- Q93D82
- Uniprot Name
- Halohydrin dehalogenase
- Molecular Weight
- 27951.525 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52