NAV

(1R)-1,2,2-trimethylpropyl (R)-methylphosphinate

Identification

Generic Name
(1R)-1,2,2-trimethylpropyl (R)-methylphosphinate
DrugBank Accession Number
DB07821
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 164.1824
Monoisotopic: 164.0966163
Chemical Formula
C7H17O2P
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
ULiver carboxylesterase 1Not AvailableHumans
UPlatelet-activating factor acetylhydrolase IB subunit gammaNot AvailableHumans
UPlatelet-activating factor acetylhydrolaseNot 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 phosphinic acid esters. These are compounds containing a phosphinic acid ester group.
Kingdom
Organic compounds
Super Class
Organophosphorus compounds
Class
Organophosphinic acids and derivatives
Sub Class
Phosphinic acid esters
Direct Parent
Phosphinic acid esters
Alternative Parents
Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Phosphinic acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QZUGWOMGKDLYKO-ZCFIWIBFSA-N
InChI
InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
IUPAC Name
(2R)-3,3-dimethylbutan-2-yl methylphosphinate
SMILES
[H][C@](C)(O[P@]([H])(C)=O)C(C)(C)C

References

General References
Not Available
PubChem Compound
46937095
PubChem Substance
99444292
ChemSpider
25056610
ZINC
ZINC000038494900
PDBe Ligand
GD7
PDB Entries
2hrq / 2wfz / 2wg2 / 3dt9 / 6wvo

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 Solubility1.87 mg/mLALOGPS
logP1.42ALOGPS
logP1.67Chemaxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity43 m3·mol-1Chemaxon
Polarizability17.52 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9512
Blood Brain Barrier+0.9756
Caco-2 permeable+0.5413
P-glycoprotein substrateNon-substrate0.8356
P-glycoprotein inhibitor INon-inhibitor0.839
P-glycoprotein inhibitor IINon-inhibitor0.9711
Renal organic cation transporterNon-inhibitor0.9335
CYP450 2C9 substrateNon-substrate0.8063
CYP450 2D6 substrateNon-substrate0.8635
CYP450 3A4 substrateNon-substrate0.5103
CYP450 1A2 substrateNon-inhibitor0.8456
CYP450 2C9 inhibitorNon-inhibitor0.8545
CYP450 2D6 inhibitorNon-inhibitor0.9324
CYP450 2C19 inhibitorNon-inhibitor0.7975
CYP450 3A4 inhibitorNon-inhibitor0.926
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8857
Ames testNon AMES toxic0.8214
CarcinogenicityCarcinogens 0.7786
BiodegradationNot ready biodegradable0.9278
Rat acute toxicity2.6013 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9405
hERG inhibition (predictor II)Non-inhibitor0.9113
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-MSsplash10-0a7i-9200000000-9596e8465fdac4e84602
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-07fa08676bf888a64dfe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-9000000000-973ba8b6daf725691296
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-52f6212a934f858ae5eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-4df75189df65f4104871
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-cd4dca9443e27e194828
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-5fffd0397a94c1b5f41b
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]-139.73082
predicted
DeepCCS 1.0 (2019)
[M+H]+141.93098
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.84352
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Liver carboxylesterase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acy...
Gene Name
CES1
Uniprot ID
P23141
Uniprot Name
Liver carboxylesterase 1
Molecular Weight
62520.62 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]
Details2. Platelet-activating factor acetylhydrolase IB subunit gamma
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Platelet-activating factor acetyltransferase activity
Specific Function
Inactivates paf by removing the acetyl group at the sn-2 position. This is a catalytic subunit. Plays an important role during the development of brain.
Gene Name
PAFAH1B3
Uniprot ID
Q15102
Uniprot Name
Platelet-activating factor acetylhydrolase IB subunit gamma
Molecular Weight
25734.13 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]
Details3. Platelet-activating factor acetylhydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phospholipid binding
Specific Function
Modulates the action of platelet-activating factor (PAF) by hydrolyzing the sn-2 ester bond to yield the biologically inactive lyso-PAF. Has a specificity for substrates with a short residue at the...
Gene Name
PLA2G7
Uniprot ID
Q13093
Uniprot Name
Platelet-activating factor acetylhydrolase
Molecular Weight
50076.99 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 21:26 / Updated at June 12, 2020 16:52