4-[(5-methoxy-2-methylphenoxy)methyl]pyridine

Identification

Name
4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
Accession Number
DB07428
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 229.2744
Monoisotopic: 229.110278729
Chemical Formula
C14H15NO2
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHemoglobin subunit alphaNot AvailableHuman
UHemoglobin subunit betaNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46937073
PubChem Substance
99443899
ChemSpider
25057638
HET
B78
PDB Entries
3ic2

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
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 inhibitorNon-inhibitor0.7887
CYP450 2D6 inhibitorNon-inhibitor0.5227
CYP450 2C19 inhibitorInhibitor0.8742
CYP450 3A4 inhibitorInhibitor0.5669
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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Anisoles
Direct Parent
Anisoles
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Toluenes / Alkyl aryl ethers / Pyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Phenoxy compound / Anisole / Methoxybenzene / Alkyl aryl ether / Toluene / Monocyclic benzene moiety / Pyridine / Heteroaromatic compound / Ether / Azacycle
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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
Uniprot Name
Hemoglobin subunit alpha
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...
Gene Name
HBB
Uniprot ID
P68871
Uniprot Name
Hemoglobin subunit beta
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]

Drug created on September 15, 2010 15:21 / Updated on December 01, 2017 15:51