NAV

Haloxyfop-P

Identification

Generic Name
Haloxyfop-P
DrugBank Accession Number
DB07870
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 361.7
Monoisotopic: 361.032870167
Chemical Formula
C15H11ClF3NO4
Synonyms
  • (+)-haloxyfop
  • (R)-haloxyfop
  • (R)-haloxyfop-acid
  • R-haloxyfop-acid
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAcetyl-CoA carboxylase 2Not AvailableHumans
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
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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
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
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0104 mg/mLALOGPS
logP3.83ALOGPS
logP4.22Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.78Chemaxon
pKa (Strongest Basic)0.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area68.65 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity78.28 m3·mol-1Chemaxon
Polarizability30.63 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9871
Blood Brain Barrier+0.9803
Caco-2 permeable+0.5548
P-glycoprotein substrateNon-substrate0.7062
P-glycoprotein inhibitor INon-inhibitor0.952
P-glycoprotein inhibitor IINon-inhibitor0.9833
Renal organic cation transporterNon-inhibitor0.9076
CYP450 2C9 substrateNon-substrate0.7399
CYP450 2D6 substrateNon-substrate0.7826
CYP450 3A4 substrateSubstrate0.5839
CYP450 1A2 substrateNon-inhibitor0.5351
CYP450 2C9 inhibitorNon-inhibitor0.8301
CYP450 2D6 inhibitorNon-inhibitor0.8894
CYP450 2C19 inhibitorNon-inhibitor0.754
CYP450 3A4 inhibitorNon-inhibitor0.893
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6799
Ames testNon AMES toxic0.862
CarcinogenicityNon-carcinogens0.9036
BiodegradationNot ready biodegradable0.972
Rat acute toxicity2.7283 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9956
hERG inhibition (predictor II)Non-inhibitor0.8673
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052r-0691000000-af2c04b5dfc7a9d3fd6c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-0009000000-bf492361b1281bf2869f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-9055000000-3e1f25f1731994ab3824
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0089000000-75dc2d2b89c35f159bcf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ej-9362000000-544b1035286bea315c0b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0291000000-3690347fcd86f0ecbc31
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05q0-0290000000-7995c65b71ef26a920bc
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.71004
predicted
DeepCCS 1.0 (2019)
[M+H]+173.06804
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.23126
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetyl-CoA carboxylase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Catalyzes the ATP-dependent carboxylation of acetyl-CoA to malonyl-CoA. Carries out three functions: biotin carboxyl carrier protein, biotin carboxylase and carboxyltransferase. Involved in inhibit...
Gene Name
ACACB
Uniprot ID
O00763
Uniprot Name
Acetyl-CoA carboxylase 2
Molecular Weight
276538.575 Da
References
  1. 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