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Identification
Name4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
Accession NumberDB07428
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 229.2744
Monoisotopic: 229.110278729
Chemical FormulaC14H15NO2
InChI KeyMBHBRRBLXCXQKV-UHFFFAOYSA-N
InChI
InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3
IUPAC Name
4-(5-methoxy-2-methylphenoxymethyl)pyridine
SMILES
COC1=CC(OCC2=CC=NC=C2)=C(C)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenol ethers
Direct ParentAnisoles
Alternative Parents
Substituents
  • Methoxybenzene
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9908
Blood Brain Barrier+0.9942
Caco-2 permeable+0.8332
P-glycoprotein substrateNon-substrate0.6999
P-glycoprotein inhibitor INon-inhibitor0.7624
P-glycoprotein inhibitor IINon-inhibitor0.7569
Renal organic cation transporterNon-inhibitor0.5863
CYP450 2C9 substrateNon-substrate0.8379
CYP450 2D6 substrateNon-substrate0.6596
CYP450 3A4 substrateNon-substrate0.5087
CYP450 1A2 substrateInhibitor0.9385
CYP450 2C9 substrateNon-inhibitor0.7887
CYP450 2D6 substrateNon-inhibitor0.5227
CYP450 2C19 substrateInhibitor0.8742
CYP450 3A4 substrateInhibitor0.5669
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9237
Ames testNon AMES toxic0.7623
CarcinogenicityNon-carcinogens0.9171
BiodegradationReady biodegradable0.6058
Rat acute toxicity1.9415 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8061
hERG inhibition (predictor II)Non-inhibitor0.757
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.69 mg/mLALOGPS
logP2.74ALOGPS
logP2.68ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area31.35 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.48 m3·mol-1ChemAxon
Polarizability25.1 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Hemoglobin subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit alpha P69905 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

2. Hemoglobin subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit beta P68871 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

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Drug created on September 15, 2010 15:21 / Updated on September 16, 2013 18:06