NAV

DIETHYL 4-METHOXYPHENYL PHOSPHATE

Identification

Generic Name
DIETHYL 4-METHOXYPHENYL PHOSPHATE
DrugBank Accession Number
DB07721
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 260.2234
Monoisotopic: 260.081360166
Chemical Formula
C11H17O5P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphotriesteraseNot AvailableAgrobacterium tumefaciens
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 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 / Dialkyl phosphates / Alkyl aryl ethers / Organic oxides / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Alkyl phosphate / Anisole / Aromatic homomonocyclic compound / Dialkyl phosphate / Ether / Hydrocarbon derivative / Methoxybenzene / Monocyclic benzene moiety / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GDWXALVJBAAUJN-UHFFFAOYSA-N
InChI
InChI=1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3
IUPAC Name
diethyl 4-methoxyphenyl phosphate
SMILES
CCOP(=O)(OCC)OC1=CC=C(OC)C=C1

References

General References
Not Available
PubChem Compound
11207678
PubChem Substance
99444192
ChemSpider
9382740
ZINC
ZINC000016052490
PDBe Ligand
EPL
PDB Entries
2r1n / 3a3w / 3ood

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 Solubility4.59 mg/mLALOGPS
logP1.95ALOGPS
logP2.33Chemaxon
logS-1.8ALOGPS
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area53.99 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity63.84 m3·mol-1Chemaxon
Polarizability25.63 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9814
Blood Brain Barrier+0.8805
Caco-2 permeable+0.5872
P-glycoprotein substrateNon-substrate0.6956
P-glycoprotein inhibitor INon-inhibitor0.6444
P-glycoprotein inhibitor IINon-inhibitor0.8506
Renal organic cation transporterNon-inhibitor0.8482
CYP450 2C9 substrateNon-substrate0.8519
CYP450 2D6 substrateNon-substrate0.7313
CYP450 3A4 substrateSubstrate0.5339
CYP450 1A2 substrateNon-inhibitor0.7417
CYP450 2C9 inhibitorNon-inhibitor0.7946
CYP450 2D6 inhibitorNon-inhibitor0.9456
CYP450 2C19 inhibitorNon-inhibitor0.6995
CYP450 3A4 inhibitorNon-inhibitor0.7787
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7887
Ames testNon AMES toxic0.9216
CarcinogenicityNon-carcinogens0.5099
BiodegradationNot ready biodegradable0.7838
Rat acute toxicity3.3191 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5672
hERG inhibition (predictor II)Non-inhibitor0.8837
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-MSsplash10-00gi-2690000000-de2092a68a23a10fb227
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0290000000-6b22898dfea0663937d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-9830000000-7836418fcf4d6dd462e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0940000000-13bca4cee06a4a1e02b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-731646e1fe37f85646a6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zgi-8960000000-b4b1e551e7a2cd348959
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-1900000000-95164a55c7c2a0cbc59b
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]-151.28557
predicted
DeepCCS 1.0 (2019)
[M+H]+153.64355
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.73671
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phosphotriesterase
Kind
Protein
Organism
Agrobacterium tumefaciens
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
opdA
Uniprot ID
Q93LD7
Uniprot Name
Phosphotriesterase
Molecular Weight
41362.905 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 21:25 / Updated at June 12, 2020 16:52