NAV

Decyloxy-Methanol

Identification

Generic Name
Decyloxy-Methanol
DrugBank Accession Number
DB04082
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 188.3071
Monoisotopic: 188.177630012
Chemical Formula
C11H24O2
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
URibosome-recycling factorNot AvailableEscherichia coli (strain K12)
URibosome-recycling factorNot AvailableShigella 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
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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 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
PubChem Compound
4629337
PubChem Substance
46505519
ChemSpider
3819895
ZINC
ZINC000014881035
PDBe Ligand
DEM
PDB Entries
1ek8

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 Solubility0.0547 mg/mLALOGPS
logP4.07ALOGPS
logP3.54Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.06Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity55.59 m3·mol-1Chemaxon
Polarizability24.87 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9809
Blood Brain Barrier+0.9542
Caco-2 permeable+0.6533
P-glycoprotein substrateNon-substrate0.5819
P-glycoprotein inhibitor INon-inhibitor0.8526
P-glycoprotein inhibitor IINon-inhibitor0.8575
Renal organic cation transporterNon-inhibitor0.8244
CYP450 2C9 substrateNon-substrate0.8461
CYP450 2D6 substrateNon-substrate0.847
CYP450 3A4 substrateNon-substrate0.6925
CYP450 1A2 substrateNon-inhibitor0.72
CYP450 2C9 inhibitorNon-inhibitor0.8593
CYP450 2D6 inhibitorNon-inhibitor0.9217
CYP450 2C19 inhibitorNon-inhibitor0.8675
CYP450 3A4 inhibitorNon-inhibitor0.8269
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9276
Ames testNon AMES toxic0.9465
CarcinogenicityNon-carcinogens0.5823
BiodegradationReady biodegradable0.943
Rat acute toxicity1.8500 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7383
hERG inhibition (predictor II)Non-inhibitor0.7795
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-MSsplash10-003u-9300000000-9e4b29011901a5d6d43f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-9200000000-0043f464d8613d7e6541
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-1900000000-157f2bdba9a4dd6c1226
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-5900000000-73f5ec0fadb5af8326a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-9000000000-539e4f696c19e58bcc26
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9600000000-6f2e1716bfeff38c9752
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-ed169ea7d75f34cd6d3c
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]-149.38948
predicted
DeepCCS 1.0 (2019)
[M+H]+152.40648
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.72955
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ribosome-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
  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. Ribosome-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52