Identification
- Generic Name
- (R)-styrene oxide
- DrugBank Accession Number
- DB04499
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (R)-styrene oxide (DB04499)
- Weight
- Average: 120.1485
Monoisotopic: 120.057514878 - Chemical Formula
- C8H8O
- Synonyms
- (R)-(+)-styrene oxide
- (R)-(epoxyethyl)benzene
- R-phenyloxirane
- R-styrene oxide
Pharmacology
- Indication
Not Available
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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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Oxacyclic compounds / Epoxides / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organoheterocyclic compound / Organooxygen compound / Oxacycle / Oxirane
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- styrene oxide (CHEBI:45389)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0HB27D5MRW
- CAS number
- 20780-53-4
- InChI Key
- AWMVMTVKBNGEAK-QMMMGPOBSA-N
- InChI
- InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1
- IUPAC Name
- (2R)-2-phenyloxirane
- SMILES
- C1O[C@@H]1C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 114705
- PubChem Substance
- 46507332
- ChemSpider
- 102702
- ChEBI
- 45389
- ChEMBL
- CHEMBL1235743
- ZINC
- ZINC000000901251
- PDBe Ligand
- RSO
- PDB Entries
- 1pwz
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 1.26 mg/mL ALOGPS logP 1.72 ALOGPS logP 1.74 Chemaxon logS -2 ALOGPS pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 12.53 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 35.33 m3·mol-1 Chemaxon Polarizability 12.94 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9735 Caco-2 permeable + 0.7899 P-glycoprotein substrate Non-substrate 0.8055 P-glycoprotein inhibitor I Non-inhibitor 0.9671 P-glycoprotein inhibitor II Non-inhibitor 0.9578 Renal organic cation transporter Non-inhibitor 0.8499 CYP450 2C9 substrate Non-substrate 0.8176 CYP450 2D6 substrate Non-substrate 0.9055 CYP450 3A4 substrate Non-substrate 0.7672 CYP450 1A2 substrate Inhibitor 0.7046 CYP450 2C9 inhibitor Non-inhibitor 0.7229 CYP450 2D6 inhibitor Non-inhibitor 0.9463 CYP450 2C19 inhibitor Inhibitor 0.5337 CYP450 3A4 inhibitor Non-inhibitor 0.9872 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5403 Ames test AMES toxic 0.9106 Carcinogenicity Non-carcinogens 0.652 Biodegradation Ready biodegradable 0.7562 Rat acute toxicity 1.8104 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9553 hERG inhibition (predictor II) Non-inhibitor 0.955
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9300000000-576e978c3f21382a16a1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-9300000000-ea17de55bf8eceb018cf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-0900000000-f244924f48b70f41d815 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-6900000000-8c2c752cac4bf6f7915e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0900000000-e353020f23432e6ddd84 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-eddc7e7f432b2d181103 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-6a5c2530d5c02021dfef 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]- 122.32792 predictedDeepCCS 1.0 (2019) [M+H]+ 125.32377 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.39381 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52