NAV

2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE

Identification

Generic Name
2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
DrugBank Accession Number
DB07103
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 199.1635
Monoisotopic: 199.052405762
Chemical Formula
C9H12O3P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Aromatic homomonocyclic compound / Ether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic anion / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphorus compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][P@]([O-])(=O)CCOC1=CC=C(C)C=C1

References

General References
Not Available
PubChem Compound
5287517
PubChem Substance
99443574
ChemSpider
20138876
PDBe Ligand
4BR
PDB Entries
1pe7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.26582
predicted
DeepCCS 1.0 (2019)
[M+H]+132.66832
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.57458
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thermolysin
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. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52