Acifluorfen
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Identification
- Generic Name
- Acifluorfen
- DrugBank Accession Number
- DB07338
- Background
Acifluorfen is a protoporphyrinogen oxidase inhibitor.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 361.657
Monoisotopic: 360.996484661 - Chemical Formula
- C14H7ClF3NO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProtoporphyrinogen oxidase Not Available Myxococcus xanthus UProtoporphyrinogen oxidase Not Available Bacillus subtilis (strain 168) - 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Acifluorfen sodium 6H07I1G902 62476-59-9 RVULBHWZFCBODE-UHFFFAOYSA-M
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Nitrobenzoic acids and derivatives / Diarylethers / Trifluoromethylbenzenes / Benzoic acids / Nitrobenzenes / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Nitroaromatic compounds / Chlorobenzenes show 12 more
- Substituents
- Alkyl fluoride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoic acid / Benzoic acid or derivatives / Benzoyl / C-nitro compound show 28 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- C-nitro compound, organofluorine compound, aromatic ether, monocarboxylic acid, organochlorine compound, benzoic acids (CHEBI:73172)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OI60IB203A
- CAS number
- 50594-66-6
- InChI Key
- NUFNQYOELLVIPL-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
- IUPAC Name
- 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
- SMILES
- OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0037112
- PubChem Compound
- 44073
- PubChem Substance
- 99443809
- ChemSpider
- 40113
- BindingDB
- 50359942
- ChEBI
- 73172
- ChEMBL
- CHEMBL222440
- ZINC
- ZINC000002032367
- PDBe Ligand
- ACJ
- Wikipedia
- Acifluorfen
- PDB Entries
- 2ivd / 3i6d / 3nks / 4ivm / 4ivo
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 0.000852 mg/mL ALOGPS logP 3.87 ALOGPS logP 4.55 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 0.86 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.67 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 76.65 m3·mol-1 Chemaxon Polarizability 28.53 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 + 0.9272 Blood Brain Barrier + 0.609 Caco-2 permeable - 0.5183 P-glycoprotein substrate Non-substrate 0.8284 P-glycoprotein inhibitor I Non-inhibitor 0.532 P-glycoprotein inhibitor II Non-inhibitor 0.9293 Renal organic cation transporter Non-inhibitor 0.9051 CYP450 2C9 substrate Non-substrate 0.7269 CYP450 2D6 substrate Non-substrate 0.8308 CYP450 3A4 substrate Substrate 0.5723 CYP450 1A2 substrate Inhibitor 0.5804 CYP450 2C9 inhibitor Inhibitor 0.6488 CYP450 2D6 inhibitor Non-inhibitor 0.888 CYP450 2C19 inhibitor Non-inhibitor 0.6309 CYP450 3A4 inhibitor Non-inhibitor 0.6903 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6193 Ames test AMES toxic 0.7196 Carcinogenicity Non-carcinogens 0.5257 Biodegradation Not ready biodegradable 0.9883 Rat acute toxicity 2.4433 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7548 hERG inhibition (predictor II) Non-inhibitor 0.8153
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.6384299 predictedDarkChem Lite v0.1.0 [M-H]- 179.6992299 predictedDarkChem Lite v0.1.0 [M-H]- 167.65788 predictedDeepCCS 1.0 (2019) [M+H]+ 179.8684299 predictedDarkChem Lite v0.1.0 [M+H]+ 180.0258299 predictedDarkChem Lite v0.1.0 [M+H]+ 170.01588 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.8589299 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.9832299 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.10902 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProtoporphyrinogen oxidase
- Kind
- Protein
- Organism
- Myxococcus xanthus
- Pharmacological action
- Unknown
- General Function
- Oxygen-dependent protoporphyrinogen oxidase activity
- Specific Function
- Catalyzes the 6-electron oxidation of protoporphyrinogen-IX to form protoporphyrin-IX.
- Gene Name
- hemY
- Uniprot ID
- P56601
- Uniprot Name
- Protoporphyrinogen oxidase
- Molecular Weight
- 49387.12 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]
2. DetailsProtoporphyrinogen oxidase
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Oxygen-dependent protoporphyrinogen oxidase activity
- Specific Function
- Catalyzes the 6-electron oxidation of protoporphyrinogen-IX to form protoporphyrin-IX. Also oxidizes the pathway intermediate coproporphyrinogen-III.
- Gene Name
- hemY
- Uniprot ID
- P32397
- Uniprot Name
- Protoporphyrinogen oxidase
- Molecular Weight
- 51202.545 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 21:20 / Updated at June 12, 2020 16:52