NAV

(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE

Identification

Generic Name
(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE
DrugBank Accession Number
DB08419
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 262.67
Monoisotopic: 262.052558597
Chemical Formula
C11H16ClO3P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULipaseNot AvailablePseudomonas cepacia
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 / Alkyl aryl ethers / Phosphonic acid esters / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Aromatic homomonocyclic compound / Ether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid derivative / 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
YEIXDWIEYXZUBR-MGPLVRAMSA-N
InChI
InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1
IUPAC Name
(R)-((2S)-1-phenoxybutan-2-yl methylphosphonochloridate)
SMILES
[H][C@](CC)(COC1=CC=CC=C1)O[P@](C)(Cl)=O

References

General References
Not Available
PubChem Compound
46937149
PubChem Substance
99444890
ChemSpider
25057180
PDBe Ligand
POT
PDB Entries
2nw6

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 Solubility0.822 mg/mLALOGPS
logP2.24ALOGPS
logP2.82Chemaxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area35.53 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity64.73 m3·mol-1Chemaxon
Polarizability25.59 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9501
Caco-2 permeable+0.5776
P-glycoprotein substrateNon-substrate0.685
P-glycoprotein inhibitor INon-inhibitor0.7101
P-glycoprotein inhibitor IINon-inhibitor0.9745
Renal organic cation transporterNon-inhibitor0.8532
CYP450 2C9 substrateNon-substrate0.8139
CYP450 2D6 substrateNon-substrate0.7915
CYP450 3A4 substrateSubstrate0.6112
CYP450 1A2 substrateInhibitor0.5076
CYP450 2C9 inhibitorNon-inhibitor0.8114
CYP450 2D6 inhibitorNon-inhibitor0.9167
CYP450 2C19 inhibitorNon-inhibitor0.5741
CYP450 3A4 inhibitorNon-inhibitor0.9366
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6599
Ames testNon AMES toxic0.8204
CarcinogenicityNon-carcinogens0.5566
BiodegradationNot ready biodegradable0.5343
Rat acute toxicity2.9110 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9239
hERG inhibition (predictor II)Non-inhibitor0.7488
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-MSsplash10-03di-6910000000-2b4caa7746ebaf31266c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9300000000-f42ba8e802048dc58098
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-43275fb4d96c0cb37faa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-9700000000-293f9eff89b5cfefd345
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-651c9b6486369c32a5f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9100000000-2ca51663225cc13a8a8d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-6a8be0516eba0481f868
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]-148.59467
predicted
DeepCCS 1.0 (2019)
[M+H]+150.97711
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.0458
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lipase
Kind
Protein
Organism
Pseudomonas cepacia
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Catalyzes the hydrolysis of triglycerides.
Gene Name
lipA
Uniprot ID
P22088
Uniprot Name
Lipase
Molecular Weight
37493.945 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 21:31 / Updated at June 12, 2020 16:52