NAV

N-Hexylphosphonate Ethyl Ester

Identification

Generic Name
N-Hexylphosphonate Ethyl Ester
DrugBank Accession Number
DB04321
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.2084
Monoisotopic: 194.107180986
Chemical Formula
C8H19O3P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Phosphonic acid esters
Direct Parent
Phosphonic acid esters
Alternative Parents
Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound / Phosphonic acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
94B7PG7ZRX
CAS number
Not Available
InChI Key
XPLOQMVUXWZLET-UHFFFAOYSA-N
InChI
InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)
IUPAC Name
ethoxy(hexyl)phosphinic acid
SMILES
CCCCCC[P@@](O)(=O)OCC

References

General References
Not Available
PubChem Compound
446896
PubChem Substance
46508743
ChemSpider
394134
BindingDB
50148593
ChEMBL
CHEMBL119521
ZINC
ZINC000005973159
PDBe Ligand
HEE
PDB Entries
1lbs / 1xzl / 5tgl / 6z69

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 Solubility8.53 mg/mLALOGPS
logP2.06ALOGPS
logP1.82Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.93Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity49.61 m3·mol-1Chemaxon
Polarizability21.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8973
Blood Brain Barrier+0.9459
Caco-2 permeable+0.5087
P-glycoprotein substrateNon-substrate0.5879
P-glycoprotein inhibitor INon-inhibitor0.7908
P-glycoprotein inhibitor IINon-inhibitor0.9508
Renal organic cation transporterNon-inhibitor0.919
CYP450 2C9 substrateNon-substrate0.8391
CYP450 2D6 substrateNon-substrate0.8239
CYP450 3A4 substrateNon-substrate0.582
CYP450 1A2 substrateNon-inhibitor0.8655
CYP450 2C9 inhibitorNon-inhibitor0.8501
CYP450 2D6 inhibitorNon-inhibitor0.905
CYP450 2C19 inhibitorNon-inhibitor0.834
CYP450 3A4 inhibitorNon-inhibitor0.8897
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9292
Ames testNon AMES toxic0.8571
CarcinogenicityCarcinogens 0.5633
BiodegradationNot ready biodegradable0.8442
Rat acute toxicity1.5422 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7414
hERG inhibition (predictor II)Non-inhibitor0.6938
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-MSsplash10-0ayu-9700000000-ef0aa82084a31c049c39
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-5900000000-93435a38c728bf72fdfd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-c645736abb6bd87a089b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r5-2900000000-98e7354db5eeb43631e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9300000000-dad9559c58a19a963771
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-373fb77b9d75562f236d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-3b04289f71e65753c06a
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]-140.4305
predicted
DeepCCS 1.0 (2019)
[M+H]+143.23466
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.31125
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52