Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
Name4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
Accession NumberDB07428
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 229.2744
Monoisotopic: 229.110278729
Chemical FormulaC14H15NO2
InChI KeyInChIKey=MBHBRRBLXCXQKV-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenol Ethers
Direct parentAnisoles
Alternative parentsToluenes; Alkyl Aryl Ethers; Pyridines and Derivatives; Polyamines
Substituentsalkyl aryl ether; toluene; pyridine; polyamine; ether; organonitrogen compound
Classification descriptionThis compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
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 + 0.9908
Blood Brain Barrier + 0.9942
Caco-2 permeable + 0.8332
P-glycoprotein substrate Non-substrate 0.6999
P-glycoprotein inhibitor I Non-inhibitor 0.7624
P-glycoprotein inhibitor II Non-inhibitor 0.7569
Renal organic cation transporter Non-inhibitor 0.5863
CYP450 2C9 substrate Non-substrate 0.8379
CYP450 2D6 substrate Non-substrate 0.6596
CYP450 3A4 substrate Non-substrate 0.5087
CYP450 1A2 substrate Inhibitor 0.9385
CYP450 2C9 substrate Non-inhibitor 0.7887
CYP450 2D6 substrate Non-inhibitor 0.5227
CYP450 2C19 substrate Inhibitor 0.8742
CYP450 3A4 substrate Inhibitor 0.5669
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9237
Ames test Non AMES toxic 0.7623
Carcinogenicity Non-carcinogens 0.9171
Biodegradation Ready biodegradable 0.6058
Rat acute toxicity 1.9415 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8061
hERG inhibition (predictor II) Non-inhibitor 0.757
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.90e-01 g/lALOGPS
logP2.74ALOGPS
logP2.68ChemAxon
logS-2.5ALOGPS
pKa (strongest basic)4.99ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count0ChemAxon
polar surface area31.35ChemAxon
rotatable bond count4ChemAxon
refractivity66.48ChemAxon
polarizability25.1ChemAxon
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
PubChem Compound46937073
PubChem Substance99443899
HETB78
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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