Decyloxy-Methanol
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Identification
- Generic Name
- Decyloxy-Methanol
- DrugBank Accession Number
- DB04082
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 188.3071
Monoisotopic: 188.177630012 - Chemical Formula
- C11H24O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibosome-recycling factor Not Available Escherichia coli (strain K12) URibosome-recycling factor Not Available Shigella flexneri - 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 hemiacetals. These are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Hemiacetals
- Alternative Parents
- Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hemiacetal / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CDMVCFBAVCCGIE-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h12H,2-11H2,1H3
- IUPAC Name
- (decyloxy)methanol
- SMILES
- CCCCCCCCCCOCO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4629337
- PubChem Substance
- 46505519
- ChemSpider
- 3819895
- ZINC
- ZINC000014881035
- PDBe Ligand
- DEM
- PDB Entries
- 1ek8
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 0.0547 mg/mL ALOGPS logP 4.07 ALOGPS logP 3.54 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 13.06 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.46 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 55.59 m3·mol-1 Chemaxon Polarizability 24.87 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9809 Blood Brain Barrier + 0.9542 Caco-2 permeable + 0.6533 P-glycoprotein substrate Non-substrate 0.5819 P-glycoprotein inhibitor I Non-inhibitor 0.8526 P-glycoprotein inhibitor II Non-inhibitor 0.8575 Renal organic cation transporter Non-inhibitor 0.8244 CYP450 2C9 substrate Non-substrate 0.8461 CYP450 2D6 substrate Non-substrate 0.847 CYP450 3A4 substrate Non-substrate 0.6925 CYP450 1A2 substrate Non-inhibitor 0.72 CYP450 2C9 inhibitor Non-inhibitor 0.8593 CYP450 2D6 inhibitor Non-inhibitor 0.9217 CYP450 2C19 inhibitor Non-inhibitor 0.8675 CYP450 3A4 inhibitor Non-inhibitor 0.8269 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9276 Ames test Non AMES toxic 0.9465 Carcinogenicity Non-carcinogens 0.5823 Biodegradation Ready biodegradable 0.943 Rat acute toxicity 1.8500 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7383 hERG inhibition (predictor II) Non-inhibitor 0.7795
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-003u-9300000000-9e4b29011901a5d6d43f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-9200000000-0043f464d8613d7e6541 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-1900000000-157f2bdba9a4dd6c1226 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052o-5900000000-73f5ec0fadb5af8326a2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-9000000000-539e4f696c19e58bcc26 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9600000000-6f2e1716bfeff38c9752 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-ed169ea7d75f34cd6d3c 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]- 149.38948 predictedDeepCCS 1.0 (2019) [M+H]+ 152.40648 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.72955 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsRibosome-recycling factor
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Responsible for the release of ribosomes from messenger RNA at the termination of protein biosynthesis. May increase the efficiency of translation by recycling ribosomes from one round of translation to another.
- Specific Function
- Ribosomal large subunit binding
- Gene Name
- frr
- Uniprot ID
- P0A805
- Uniprot Name
- Ribosome-recycling factor
- Molecular Weight
- 20638.31 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]
2. DetailsRibosome-recycling factor
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Responsible for the release of ribosomes from messenger RNA at the termination of protein biosynthesis. May increase the efficiency of translation by recycling ribosomes from one round of translati...
- Gene Name
- frr
- Uniprot ID
- P0A808
- Uniprot Name
- Ribosome-recycling factor
- Molecular Weight
- 20638.31 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52