NAV

(1S)-menthyl hexyl phosphonate group

Identification

Generic Name
(1S)-menthyl hexyl phosphonate group
DrugBank Accession Number
DB08201
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 304.4052
Monoisotopic: 304.216731434
Chemical Formula
C16H33O3P
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
UCholinesteraseNot 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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WAVIZOVSJOXCKT-XHSDSOJGSA-N
InChI
InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1
IUPAC Name
hexyl({[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid
SMILES
CCCCCCP(O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C

References

General References
Not Available
PubChem Compound
446981
PubChem Substance
99444672
ChemSpider
394198
ZINC
ZINC000005973164
PDBe Ligand
MPC
PDB Entries
1lps

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 Solubility0.0384 mg/mLALOGPS
logP4.34ALOGPS
logP4.58Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.93Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity84.04 m3·mol-1Chemaxon
Polarizability35.77 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9841
Blood Brain Barrier+0.9329
Caco-2 permeable+0.5468
P-glycoprotein substrateNon-substrate0.5429
P-glycoprotein inhibitor INon-inhibitor0.5578
P-glycoprotein inhibitor IINon-inhibitor0.9095
Renal organic cation transporterNon-inhibitor0.9001
CYP450 2C9 substrateNon-substrate0.8084
CYP450 2D6 substrateNon-substrate0.7953
CYP450 3A4 substrateSubstrate0.6334
CYP450 1A2 substrateNon-inhibitor0.8461
CYP450 2C9 inhibitorNon-inhibitor0.7973
CYP450 2D6 inhibitorNon-inhibitor0.8921
CYP450 2C19 inhibitorNon-inhibitor0.8028
CYP450 3A4 inhibitorNon-inhibitor0.6856
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9095
Ames testNon AMES toxic0.6676
CarcinogenicityNon-carcinogens0.6701
BiodegradationNot ready biodegradable0.9493
Rat acute toxicity1.9734 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6445
hERG inhibition (predictor II)Non-inhibitor0.6372
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/MSsplash10-0002-9200000000-6879fddfbea564a6d0ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-19bc4474431a9918c745
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9100000000-38ad7de4b02ac436405f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1509000000-52b4147f1d26b6915eb9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9100000000-732b61f3512d58d0982f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ai-9300000000-f24c770bbcf486d3b2f7
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]-171.20284
predicted
DeepCCS 1.0 (2019)
[M+H]+173.5984
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.30959
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cholinesterase
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
  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 21:29 / Updated at June 12, 2020 16:52