Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE
- DrugBank Accession Number
- DB08307
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE (DB08307)
- Weight
- Average: 329.2281
Monoisotopic: 329.05110705 - Chemical Formula
- C14H10F3NO5
- Synonyms
- Not Available
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
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Not Available
- Mechanism of action
Target Actions Organism U4-hydroxyphenylpyruvate dioxygenase Not Available Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680) - 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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / Vinylogous acids / Cyclic ketones / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Enols / Organopnictogen compounds / Organonitrogen compounds / Organofluorides show 3 more
- Substituents
- Alkyl fluoride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Carbonyl group / Cyclic ketone / Enol / Hydrocarbon derivative / Ketone show 16 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PMHVFNYNPNKNRO-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
- IUPAC Name
- 2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione
- SMILES
- OC(C1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F)=C1C(=O)CCCC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289053
- PubChem Substance
- 99444778
- ChemSpider
- 4451094
- ChEMBL
- CHEMBL23996
- ZINC
- ZINC000013473744
- PDBe Ligand
- NTD
- PDB Entries
- 1t47 / 5ywi / 6j63 / 8im2
Clinical Trials
- Clinical Trials
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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 0.00755 mg/mL ALOGPS logP 1.75 ALOGPS logP 2.94 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 4.01 Chemaxon pKa (Strongest Basic) -7.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.51 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 73.27 m3·mol-1 Chemaxon Polarizability 27.01 Å3 Chemaxon Number of Rings 2 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 + 0.9742 Blood Brain Barrier + 0.5131 Caco-2 permeable - 0.5342 P-glycoprotein substrate Non-substrate 0.7481 P-glycoprotein inhibitor I Inhibitor 0.6533 P-glycoprotein inhibitor II Non-inhibitor 0.8467 Renal organic cation transporter Non-inhibitor 0.8316 CYP450 2C9 substrate Non-substrate 0.7502 CYP450 2D6 substrate Non-substrate 0.828 CYP450 3A4 substrate Substrate 0.5909 CYP450 1A2 substrate Non-inhibitor 0.6951 CYP450 2C9 inhibitor Non-inhibitor 0.6534 CYP450 2D6 inhibitor Non-inhibitor 0.8973 CYP450 2C19 inhibitor Non-inhibitor 0.6781 CYP450 3A4 inhibitor Non-inhibitor 0.5737 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5226 Ames test Non AMES toxic 0.6136 Carcinogenicity Non-carcinogens 0.6935 Biodegradation Not ready biodegradable 0.9687 Rat acute toxicity 2.6526 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5692 hERG inhibition (predictor II) Non-inhibitor 0.7982
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0296-5595000000-93fb5c362c29d8c4da31 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]- 144.27045 predictedDeepCCS 1.0 (2019) [M+H]+ 147.19803 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.58311 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- 4-hydroxyphenylpyruvate dioxygenase activity
- Gene Name
- hpd
- Uniprot ID
- Q53586
- Uniprot Name
- 4-hydroxyphenylpyruvate dioxygenase
- Molecular Weight
- 41862.91 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 21:30 / Updated at June 12, 2020 16:52