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Identification
NameNaphthalen-1-Yl-Acetic Acid
Accession NumberDB01750  (EXPT02353)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number86-87-3
WeightAverage: 186.2066
Monoisotopic: 186.068079564
Chemical FormulaC12H10O2
InChI KeyPRPINYUDVPFIRX-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
IUPAC Name
2-(naphthalen-1-yl)acetic acid
SMILES
OC(=O)CC1=C2C=CC=CC2=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassAcenes and Derivatives
SubclassNaphthalenes
Direct parentNaphthalenes
Alternative parentsBenzene and Substituted Derivatives; Enolates; Carboxylic Acids; Polyamines
Substituentsbenzene; polyamine; enolate; carboxylic acid; carboxylic acid derivative
Classification descriptionThis compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9932
Blood Brain Barrier + 0.9524
Caco-2 permeable + 0.8528
P-glycoprotein substrate Non-substrate 0.7164
P-glycoprotein inhibitor I Non-inhibitor 0.9272
P-glycoprotein inhibitor II Non-inhibitor 0.9621
Renal organic cation transporter Non-inhibitor 0.9033
CYP450 2C9 substrate Non-substrate 0.7762
CYP450 2D6 substrate Non-substrate 0.9272
CYP450 3A4 substrate Non-substrate 0.7625
CYP450 1A2 substrate Inhibitor 0.8636
CYP450 2C9 substrate Non-inhibitor 0.9729
CYP450 2D6 substrate Non-inhibitor 0.9392
CYP450 2C19 substrate Non-inhibitor 0.9576
CYP450 3A4 substrate Non-inhibitor 0.9677
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9407
Ames test Non AMES toxic 0.7795
Carcinogenicity Non-carcinogens 0.7404
Biodegradation Not ready biodegradable 0.6522
Rat acute toxicity 2.2385 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9474
hERG inhibition (predictor II) Non-inhibitor 0.9353
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point135 °CPhysProp
water solubility420 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP2.24SANGSTER (1993)
pKa4.23 (at 25 °C)KORTUM,G ET AL (1961)
Predicted Properties
PropertyValueSource
water solubility1.10e-01 g/lALOGPS
logP2.97ALOGPS
logP2.6ChemAxon
logS-3.2ALOGPS
pKa (strongest acidic)4.75ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.3ChemAxon
rotatable bond count2ChemAxon
refractivity53.82ChemAxon
polarizability19.42ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG DrugD01558
KEGG CompoundC13014
PubChem Compound6862
PubChem Substance46508218
ChemSpider6601
ChEBI32918
ChEMBL
HETNLA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. S-phase kinase-associated protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
S-phase kinase-associated protein 1 P63208 Details

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

Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15