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Identification
Name2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
Accession NumberDB07427
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot 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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Hemoglobin subunit alphaProteinunknownNot AvailableHumanP69905 details
Hemoglobin subunit betaProteinunknownNot AvailableHumanP68871 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.9764
Caco-2 permeable+0.8336
P-glycoprotein substrateNon-substrate0.6461
P-glycoprotein inhibitor INon-inhibitor0.7934
P-glycoprotein inhibitor IINon-inhibitor0.8201
Renal organic cation transporterNon-inhibitor0.5495
CYP450 2C9 substrateNon-substrate0.7845
CYP450 2D6 substrateSubstrate0.5577
CYP450 3A4 substrateSubstrate0.5551
CYP450 1A2 substrateInhibitor0.8375
CYP450 2C9 inhibitorNon-inhibitor0.8023
CYP450 2D6 inhibitorNon-inhibitor0.6236
CYP450 2C19 inhibitorInhibitor0.7435
CYP450 3A4 inhibitorInhibitor0.6216
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8985
Ames testNon AMES toxic0.6932
CarcinogenicityNon-carcinogens0.953
BiodegradationNot ready biodegradable0.7171
Rat acute toxicity2.1144 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9291
hERG inhibition (predictor II)Non-inhibitor0.7601
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.892 mg/mLALOGPS
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 RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
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

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Oxygen transporter activity
Specific Function:
Involved in oxygen transport from the lung to the various peripheral tissues.
Gene Name:
HBA1
Uniprot ID:
P69905
Molecular Weight:
15257.405 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
Human
Pharmacological action
unknown
General Function:
Oxygen transporter activity
Specific Function:
Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an endogenous inhibitor of enkephalin-degrading enzymes such as DPP3, and as a selective antagonist of the P2RX3 receptor which is involved in pain signaling, these properties implicate it as a regulato...
Gene Name:
HBB
Uniprot ID:
P68871
Molecular Weight:
15998.34 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 ]
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Drug created on September 15, 2010 15:21 / Updated on August 17, 2016 12:24