Ethyl hydrogen diethylamidophosphate
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Identification
- Generic Name
- Ethyl hydrogen diethylamidophosphate
- DrugBank Accession Number
- DB08658
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 181.1699
Monoisotopic: 181.086779895 - Chemical Formula
- C6H16NO3P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCholinesterase Not Available Humans - 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
- External Links
- PDB Entries
- 2wid
Clinical Trials
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
Property Value Source Water Solubility 46.4 mg/mL ALOGPS logP 0.28 ALOGPS logP 0.3 Chemaxon logS -0.59 ALOGPS pKa (Strongest Acidic) 3.02 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 44.71 m3·mol-1 Chemaxon Polarizability 17.93 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9851 Blood Brain Barrier + 0.9488 Caco-2 permeable - 0.5284 P-glycoprotein substrate Non-substrate 0.7566 P-glycoprotein inhibitor I Non-inhibitor 0.7581 P-glycoprotein inhibitor II Non-inhibitor 0.9092 Renal organic cation transporter Non-inhibitor 0.9171 CYP450 2C9 substrate Non-substrate 0.8426 CYP450 2D6 substrate Non-substrate 0.7935 CYP450 3A4 substrate Non-substrate 0.6198 CYP450 1A2 substrate Non-inhibitor 0.835 CYP450 2C9 inhibitor Non-inhibitor 0.7414 CYP450 2D6 inhibitor Non-inhibitor 0.9041 CYP450 2C19 inhibitor Non-inhibitor 0.8025 CYP450 3A4 inhibitor Non-inhibitor 0.9468 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9605 Ames test Non AMES toxic 0.6373 Carcinogenicity Carcinogens 0.6964 Biodegradation Not ready biodegradable 0.957 Rat acute toxicity 2.9817 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8253 hERG inhibition (predictor II) Non-inhibitor 0.8568
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fg9-4900000000-b726e0ad99a0fd78957a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ul0-2900000000-7257d4b8fe0a45713115 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gz9-6900000000-6ddb485c7166bd3adc10 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-5eedbbf06f554bdc2860 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9000000000-a58bbaf34d3d3ecb8f62 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-26bccdb94cb90ded6616 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9200000000-d7cc21761f5ac1a142ae Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.21979 predictedDeepCCS 1.0 (2019) [M+H]+ 138.78107 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.92586 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCholinesterase
- 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
- 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