NAV

Ethyl hydrogen diethylamidophosphate

Identification

Generic Name
Ethyl hydrogen diethylamidophosphate
DrugBank Accession Number
DB08658
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 181.1699
Monoisotopic: 181.086779895
Chemical Formula
C6H16NO3P
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
UCholinesteraseNot AvailableHumans
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 phosphoric monoester monoamides. These are organophosphorus compounds containing a monoamide derivative of a phosphoric acid monoester functional group. They have the general structure R1OP(=O)(OH)N(R3)R4, where R1 = organyl group and R3-R4 = H or organyl.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Organic phosphoramides
Direct Parent
Phosphoric monoester monoamides
Alternative Parents
Phosphate esters / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Phosphoric acid ester / Phosphoric monoester monoamide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DUNFIZRDIMDMIH-UHFFFAOYSA-N
InChI
InChI=1S/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)
IUPAC Name
(diethylamino)(ethoxy)phosphinic acid
SMILES
CCO[P@](O)(=O)N(CC)CC

References

General References
Not Available
PubChem Compound
15083623
PubChem Substance
99445129
ChemSpider
25058263
PDBe Ligand
TUN
PDB Entries
2wid

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 Solubility46.4 mg/mLALOGPS
logP0.28ALOGPS
logP0.3Chemaxon
logS-0.59ALOGPS
pKa (Strongest Acidic)3.02Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.77 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity44.71 m3·mol-1Chemaxon
Polarizability17.93 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9851
Blood Brain Barrier+0.9488
Caco-2 permeable-0.5284
P-glycoprotein substrateNon-substrate0.7566
P-glycoprotein inhibitor INon-inhibitor0.7581
P-glycoprotein inhibitor IINon-inhibitor0.9092
Renal organic cation transporterNon-inhibitor0.9171
CYP450 2C9 substrateNon-substrate0.8426
CYP450 2D6 substrateNon-substrate0.7935
CYP450 3A4 substrateNon-substrate0.6198
CYP450 1A2 substrateNon-inhibitor0.835
CYP450 2C9 inhibitorNon-inhibitor0.7414
CYP450 2D6 inhibitorNon-inhibitor0.9041
CYP450 2C19 inhibitorNon-inhibitor0.8025
CYP450 3A4 inhibitorNon-inhibitor0.9468
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9605
Ames testNon AMES toxic0.6373
CarcinogenicityCarcinogens 0.6964
BiodegradationNot ready biodegradable0.957
Rat acute toxicity2.9817 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8253
hERG inhibition (predictor II)Non-inhibitor0.8568
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-MSsplash10-0fg9-4900000000-b726e0ad99a0fd78957a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ul0-2900000000-7257d4b8fe0a45713115
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gz9-6900000000-6ddb485c7166bd3adc10
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-5eedbbf06f554bdc2860
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9000000000-a58bbaf34d3d3ecb8f62
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-26bccdb94cb90ded6616
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-d7cc21761f5ac1a142ae
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]-136.21979
predicted
DeepCCS 1.0 (2019)
[M+H]+138.78107
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.92586
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cholinesterase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name
BCHE
Uniprot ID
P06276
Uniprot Name
Cholinesterase
Molecular Weight
68417.575 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 21:33 / Updated at August 28, 2020 01:48