Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Haloxyfop-P
- DrugBank Accession Number
- DB07870
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Haloxyfop-P (DB07870)
- Weight
- Average: 361.7
Monoisotopic: 361.032870167 - Chemical Formula
- C15H11ClF3NO4
- Synonyms
- (+)-haloxyfop
- (R)-haloxyfop
- (R)-haloxyfop-acid
- R-haloxyfop-acid
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UAcetyl-CoA carboxylase 2 Not Available Humans - 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 aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- 2-phenoxypropionic acids
- Direct Parent
- Aryloxyphenoxypropionic acids
- Alternative Parents
- Phenoxyacetic acid derivatives / Diarylethers / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Pyridines and derivatives / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Carboxylic acids show 9 more
- Substituents
- Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Aryloxyphenoxypropionic acid / Azacycle / Carbonyl group / Carboxylic acid show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- I57833604I
- CAS number
- 95977-29-0
- InChI Key
- GOCUAJYOYBLQRH-MRVPVSSYSA-N
- InChI
- InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
- IUPAC Name
- (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
- SMILES
- C[C@@H](OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448979
- PubChem Substance
- 99444341
- ChemSpider
- 395627
- ChEBI
- 47454
- ChEMBL
- CHEMBL1233202
- ZINC
- ZINC000000902175
- PDBe Ligand
- H1L
- PDB Entries
- 1uys / 4g2r
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 0.0104 mg/mL ALOGPS logP 3.83 ALOGPS logP 4.22 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 2.78 Chemaxon pKa (Strongest Basic) 0.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.65 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 78.28 m3·mol-1 Chemaxon Polarizability 30.63 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 + 0.9871 Blood Brain Barrier + 0.9803 Caco-2 permeable + 0.5548 P-glycoprotein substrate Non-substrate 0.7062 P-glycoprotein inhibitor I Non-inhibitor 0.952 P-glycoprotein inhibitor II Non-inhibitor 0.9833 Renal organic cation transporter Non-inhibitor 0.9076 CYP450 2C9 substrate Non-substrate 0.7399 CYP450 2D6 substrate Non-substrate 0.7826 CYP450 3A4 substrate Substrate 0.5839 CYP450 1A2 substrate Non-inhibitor 0.5351 CYP450 2C9 inhibitor Non-inhibitor 0.8301 CYP450 2D6 inhibitor Non-inhibitor 0.8894 CYP450 2C19 inhibitor Non-inhibitor 0.754 CYP450 3A4 inhibitor Non-inhibitor 0.893 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6799 Ames test Non AMES toxic 0.862 Carcinogenicity Non-carcinogens 0.9036 Biodegradation Not ready biodegradable 0.972 Rat acute toxicity 2.7283 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9956 hERG inhibition (predictor II) Non-inhibitor 0.8673
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052r-0691000000-af2c04b5dfc7a9d3fd6c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-0009000000-bf492361b1281bf2869f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0229-9055000000-3e1f25f1731994ab3824 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0089000000-75dc2d2b89c35f159bcf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ej-9362000000-544b1035286bea315c0b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-0291000000-3690347fcd86f0ecbc31 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05q0-0290000000-7995c65b71ef26a920bc 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]- 170.71004 predictedDeepCCS 1.0 (2019) [M+H]+ 173.06804 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.23126 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Mitochondrial enzyme that catalyzes the carboxylation of acetyl-CoA to malonyl-CoA and plays a central role in fatty acid metabolism (PubMed:16854592, PubMed:19236960, PubMed:19900410, PubMed:20457939, PubMed:20952656, PubMed:26976583). Catalyzes a 2 steps reaction starting with the ATP-dependent carboxylation of the biotin carried by the biotin carboxyl carrier (BCC) domain followed by the transfer of the carboxyl group from carboxylated biotin to acetyl-CoA (PubMed:19236960, PubMed:20457939, PubMed:20952656, PubMed:26976583). Through the production of malonyl-CoA that allosterically inhibits carnitine palmitoyltransferase 1 at the mitochondria, negatively regulates fatty acid oxidation (By similarity). Together with its cytosolic isozyme ACACA, which is involved in de novo fatty acid biosynthesis, promotes lipid storage (By similarity)
- Specific Function
- Acetyl-coa carboxylase activity
- Gene Name
- ACACB
- Uniprot ID
- O00763
- Uniprot Name
- Acetyl-CoA carboxylase 2
- Molecular Weight
- 276538.575 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 21:26 / Updated at June 12, 2020 16:52