2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE

Identification

Name
2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
Accession Number
DB07103
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: 199.1635
Monoisotopic: 199.052405762
Chemical Formula
C9H12O3P
InChI Key
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][[email protected]]([O-])(=O)CCOC1=CC=C(C)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableBacillus thermoproteolyticus
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
5287517
PubChem Substance
99443574
ChemSpider
20138876
HET
4BR
PDB Entries
1pe7

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 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Toluenes / Alkyl aryl ethers / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
Phenoxy compound / Phenol ether / Toluene / Alkyl aryl ether / Monocyclic benzene moiety / Ether / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not 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
Uniprot Name
Thermolysin
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]

Drug created on September 15, 2010 15:18 / Updated on December 01, 2017 15:46