NAPHTHYLOXYACETIC ACID

Identification

Name
NAPHTHYLOXYACETIC ACID
Accession Number
DB08286
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-9847
Categories
Not Available
UNII
9QI2464POA
CAS number
Not Available
Weight
Average: 202.206
Monoisotopic: 202.062994186
Chemical Formula
C12H10O3
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
UGag-Pol polyproteinNot AvailableHIV-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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
76313
PubChem Substance
99444757
ChemSpider
68790
ChEBI
44588
ChEMBL
CHEMBL1234781
HET
NOA

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.237 mg/mLALOGPS
logP2.65ALOGPS
logP2.28ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.06 m3·mol-1ChemAxon
Polarizability20.59 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.7567
Caco-2 permeable+0.7126
P-glycoprotein substrateNon-substrate0.591
P-glycoprotein inhibitor INon-inhibitor0.6411
P-glycoprotein inhibitor IINon-inhibitor0.6798
Renal organic cation transporterNon-inhibitor0.8452
CYP450 2C9 substrateNon-substrate0.8016
CYP450 2D6 substrateNon-substrate0.8988
CYP450 3A4 substrateNon-substrate0.6364
CYP450 1A2 substrateInhibitor0.6932
CYP450 2C9 inhibitorNon-inhibitor0.9313
CYP450 2D6 inhibitorNon-inhibitor0.9406
CYP450 2C19 inhibitorNon-inhibitor0.7806
CYP450 3A4 inhibitorNon-inhibitor0.9618
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8268
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.8974
BiodegradationNot ready biodegradable0.6001
Rat acute toxicity2.4965 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9705
hERG inhibition (predictor II)Non-inhibitor0.8252
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Phenoxyacetate / Naphthalene / Alkyl aryl ether / Monocarboxylic acid or derivatives / Ether / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
naphthyloxyacetic acid (CHEBI:44588)

Targets

Kind
Protein
Organism
HIV-1
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
  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. [PubMed:10592235]
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
  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. [PubMed:10592235]

Drug created on September 15, 2010 15:30 / Updated on November 09, 2017 04:30