Identification
- Generic Name
- 1-Naphthoxyacetic acid
- DrugBank Accession Number
- DB08286
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Naphthoxyacetic acid (DB08286)
- Weight
- Average: 202.206
Monoisotopic: 202.062994186 - Chemical Formula
- C12H10O3
- Synonyms
- (1-naphthalenyloxy)acetic acid
- (1-naphthyloxy)acetic acid
- 1-naphthyloxyacetic acid
- External IDs
- NSC-9847
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available UGag-Pol polyprotein Not Available HIV-2 - 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenoxyacetic acid derivatives
- Direct Parent
- Phenoxyacetic acid derivatives
- Alternative Parents
- Naphthalenes / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alkyl aryl ether / Aromatic homopolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Naphthalene / Organic oxide
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- naphthyloxyacetic acid (CHEBI:44588)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9QI2464POA
- CAS number
- 2976-75-2
- InChI Key
- GHRYSOFWKRRLMI-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)
- IUPAC Name
- 2-(naphthalen-1-yloxy)acetic acid
- SMILES
- OC(=O)COC1=CC=CC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 76313
- PubChem Substance
- 99444757
- ChemSpider
- 68790
- ChEBI
- 44588
- ChEMBL
- CHEMBL1234781
- ZINC
- ZINC000000038389
- PDBe Ligand
- NOA
- PDB Entries
- 5rug
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 0.237 mg/mL ALOGPS logP 2.65 ALOGPS logP 2.28 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.05 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 55.06 m3·mol-1 Chemaxon Polarizability 20.59 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 + 0.9932 Blood Brain Barrier + 0.7567 Caco-2 permeable + 0.7126 P-glycoprotein substrate Non-substrate 0.591 P-glycoprotein inhibitor I Non-inhibitor 0.6411 P-glycoprotein inhibitor II Non-inhibitor 0.6798 Renal organic cation transporter Non-inhibitor 0.8452 CYP450 2C9 substrate Non-substrate 0.8016 CYP450 2D6 substrate Non-substrate 0.8988 CYP450 3A4 substrate Non-substrate 0.6364 CYP450 1A2 substrate Inhibitor 0.6932 CYP450 2C9 inhibitor Non-inhibitor 0.9313 CYP450 2D6 inhibitor Non-inhibitor 0.9406 CYP450 2C19 inhibitor Non-inhibitor 0.7806 CYP450 3A4 inhibitor Non-inhibitor 0.9618 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8268 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.8974 Biodegradation Not ready biodegradable 0.6001 Rat acute toxicity 2.4965 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9705 hERG inhibition (predictor II) Non-inhibitor 0.8252
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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]
- Kind
- Protein
- Organism
- HIV-2
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04584
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 164644.035 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