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Identification
Name2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
Accession NumberDB07103
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: 199.1635
Monoisotopic: 199.052405762
Chemical FormulaC9H12O3P
InChI KeyInChIKey=SATOOOGJLDLPLZ-UHFFFAOYSA-M
InChI
InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1
IUPAC Name
[2-(4-methylphenoxy)ethyl]phosphinate
SMILES
[H][P@]([O-])(=O)CCOC1=CC=C(C)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenol ethers
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenol ether
  • Toluene
  • Alkyl aryl ether
  • Ether
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8619
Blood Brain Barrier+0.9279
Caco-2 permeable+0.5778
P-glycoprotein substrateNon-substrate0.7168
P-glycoprotein inhibitor INon-inhibitor0.7035
P-glycoprotein inhibitor IINon-inhibitor0.9699
Renal organic cation transporterNon-inhibitor0.8161
CYP450 2C9 substrateNon-substrate0.7479
CYP450 2D6 substrateNon-substrate0.8005
CYP450 3A4 substrateNon-substrate0.599
CYP450 1A2 substrateNon-inhibitor0.6084
CYP450 2C9 inhibitorNon-inhibitor0.8647
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.7399
CYP450 3A4 inhibitorNon-inhibitor0.9075
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7757
Ames testNon AMES toxic0.6542
CarcinogenicityNon-carcinogens0.6829
BiodegradationReady biodegradable0.7655
Rat acute toxicity2.2456 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6835
hERG inhibition (predictor II)Non-inhibitor0.8574
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 Solubility1.67 mg/mLALOGPS
logP1.29ALOGPS
logP1.15ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.93 m3·mol-1ChemAxon
Polarizability19.62 Å3ChemAxon
Number of Rings1ChemAxon
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 ReferencesNot 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

Kind
Protein
Organism
Bacillus thermoproteolyticus
Pharmacological action
unknown
General Function:
Metalloendopeptidase activity
Specific Function:
Extracellular zinc metalloprotease.
Gene Name:
npr
Uniprot ID:
P00800
Molecular Weight:
60103.515 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 15:18 / Updated on September 16, 2013 18:05