NAV

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate

Identification

Generic Name
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate
DrugBank Accession Number
DB08548
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 278.2818
Monoisotopic: 278.128310358
Chemical Formula
C12H23O5P
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
ULipase EstANot AvailableBacillus subtilis (strain 168)
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BUTLRPVAJSANIT-LLVKDONJSA-N
InChI
InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1
IUPAC Name
{[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid
SMILES
CC1(C)OC[C@H](COP(O)(=O)CCCCC=C)O1

References

General References
Not Available
PubChem Compound
5289374
PubChem Substance
99445019
ChemSpider
4451360
ZINC
ZINC000033821518
PDBe Ligand
SIL
PDB Entries
1r50

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 Solubility9.5 mg/mLALOGPS
logP1.15ALOGPS
logP1.72Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.36Chemaxon
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area64.99 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity69.37 m3·mol-1Chemaxon
Polarizability28.89 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7579
Blood Brain Barrier+0.9576
Caco-2 permeable-0.5832
P-glycoprotein substrateNon-substrate0.5292
P-glycoprotein inhibitor INon-inhibitor0.5414
P-glycoprotein inhibitor IINon-inhibitor0.9325
Renal organic cation transporterNon-inhibitor0.8595
CYP450 2C9 substrateNon-substrate0.8587
CYP450 2D6 substrateNon-substrate0.8179
CYP450 3A4 substrateSubstrate0.5133
CYP450 1A2 substrateNon-inhibitor0.8286
CYP450 2C9 inhibitorNon-inhibitor0.802
CYP450 2D6 inhibitorNon-inhibitor0.9008
CYP450 2C19 inhibitorNon-inhibitor0.7702
CYP450 3A4 inhibitorNon-inhibitor0.907
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9262
Ames testNon AMES toxic0.6409
CarcinogenicityNon-carcinogens0.7989
BiodegradationNot ready biodegradable0.9481
Rat acute toxicity2.4585 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8357
hERG inhibition (predictor II)Non-inhibitor0.8424
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1290000000-51072864d2126c51c6f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0290000000-475aa545b3b6e5b287f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9200000000-14071498129f776e9908
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9350000000-d9ff6744d11a4266d694
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-9100000000-0ffd69d47df8e83c5dea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-9bc06f05eeb9a3247c45
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]-140.07008
predicted
DeepCCS 1.0 (2019)
[M+H]+142.43224
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.13542
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lipase EstA
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Active toward p-nitrophenyl esters and triacylglycerides with a marked preference for esters with C8 acyl groups.
Gene Name
estA
Uniprot ID
P37957
Uniprot Name
Lipase EstA
Molecular Weight
22791.075 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 21:32 / Updated at June 12, 2020 16:52