(1R)-menthyl hexyl phosphonate group
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Identification
- Generic Name
- (1R)-menthyl hexyl phosphonate group
- DrugBank Accession Number
- DB08200
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.4052
Monoisotopic: 304.216731434 - Chemical Formula
- C16H33O3P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCholinesterase Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Monoterpenoids
- Direct Parent
- Menthane monoterpenoids
- Alternative Parents
- Monocyclic monoterpenoids / Phosphonic acid esters / Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic monoterpenoid / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphonic acid derivative / Organophosphorus compound / Organopnictogen compound
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WAVIZOVSJOXCKT-OWCLPIDISA-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-/m1/s1
- IUPAC Name
- hexyl({[(1R,2S,5R)-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
- External Links
- PubChem Compound
- 446980
- PubChem Substance
- 99444671
- ChemSpider
- 394197
- ZINC
- ZINC000005973163
- PDBe Ligand
- MPA
- PDB Entries
- 1lpm
Clinical Trials
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
Property Value Source Water Solubility 0.0384 mg/mL ALOGPS logP 4.34 ALOGPS logP 4.58 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 1.93 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 84.04 m3·mol-1 Chemaxon Polarizability 35.31 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9841 Blood Brain Barrier + 0.9329 Caco-2 permeable + 0.5468 P-glycoprotein substrate Non-substrate 0.5429 P-glycoprotein inhibitor I Non-inhibitor 0.5578 P-glycoprotein inhibitor II Non-inhibitor 0.9095 Renal organic cation transporter Non-inhibitor 0.9001 CYP450 2C9 substrate Non-substrate 0.8084 CYP450 2D6 substrate Non-substrate 0.7953 CYP450 3A4 substrate Substrate 0.6334 CYP450 1A2 substrate Non-inhibitor 0.8461 CYP450 2C9 inhibitor Non-inhibitor 0.7973 CYP450 2D6 inhibitor Non-inhibitor 0.8921 CYP450 2C19 inhibitor Non-inhibitor 0.8028 CYP450 3A4 inhibitor Non-inhibitor 0.6856 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9095 Ames test Non AMES toxic 0.6676 Carcinogenicity Non-carcinogens 0.6701 Biodegradation Not ready biodegradable 0.9493 Rat acute toxicity 1.9734 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6445 hERG inhibition (predictor II) Non-inhibitor 0.6372
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-07wi-8390000000-9f69a6adaadfc33d24ca Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9200000000-6879fddfbea564a6d0ad Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9100000000-38ad7de4b02ac436405f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-19bc4474431a9918c745 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1509000000-52b4147f1d26b6915eb9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9100000000-732b61f3512d58d0982f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05ai-9300000000-f24c770bbcf486d3b2f7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.6057 predictedDeepCCS 1.0 (2019) [M+H]+ 193.89186 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.829 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCholinesterase
- 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
- 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