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Identification
Name2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
Accession NumberDB07427
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 KeyAVXQTLSOXWQOHO-UHFFFAOYSA-N
InChI
InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
IUPAC Name
2-(2-methoxy-5-methylphenoxymethyl)pyridine
SMILES
COC1=C(OCC2=NC=CC=C2)C=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 + 0.9957
Blood Brain Barrier + 0.9764
Caco-2 permeable + 0.8336
P-glycoprotein substrate Non-substrate 0.6461
P-glycoprotein inhibitor I Non-inhibitor 0.7934
P-glycoprotein inhibitor II Non-inhibitor 0.8201
Renal organic cation transporter Non-inhibitor 0.5495
CYP450 2C9 substrate Non-substrate 0.7845
CYP450 2D6 substrate Substrate 0.5577
CYP450 3A4 substrate Substrate 0.5551
CYP450 1A2 substrate Inhibitor 0.8375
CYP450 2C9 substrate Non-inhibitor 0.8023
CYP450 2D6 substrate Non-inhibitor 0.6236
CYP450 2C19 substrate Inhibitor 0.7435
CYP450 3A4 substrate Inhibitor 0.6216
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8985
Ames test Non AMES toxic 0.6932
Carcinogenicity Non-carcinogens 0.953
Biodegradation Not ready biodegradable 0.7171
Rat acute toxicity 2.1144 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9291
hERG inhibition (predictor II) Non-inhibitor 0.7601
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.892ALOGPS
logP2.94ALOGPS
logP2.76ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)3.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area31.35 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.96 m3·mol-1ChemAxon
Polarizability25.32 Å3ChemAxon
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 Compound44129642
PubChem Substance99443898
HETB77
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