Hexadecyl Octanoate
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Identification
- Generic Name
- Hexadecyl Octanoate
- DrugBank Accession Number
- DB02425
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 354.619
Monoisotopic: 354.349780721 - Chemical Formula
- C23H46O2
- Synonyms
- Caprylic acid, cetyl ester
- Cetyl caprylate
- Cetyl octanoate
- Hexadecyl caprylate
- Hexadecyl N-octanoate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHTH-type transcriptional regulator EthR Not Available Mycobacterium tuberculosis - 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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty alcohol esters
- Direct Parent
- Fatty alcohol esters
- Alternative Parents
- Fatty acid esters / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty alcohol ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 418Q5V6PLJ
- CAS number
- 29710-31-4
- InChI Key
- IKYYXKWKFNBGJA-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-25-23(24)21-19-17-8-6-4-2/h3-22H2,1-2H3
- IUPAC Name
- pentadecyl octanoate
- SMILES
- CCCCCCCCCCCCCCCOC(=O)CCCCCCC
References
- General References
- Not Available
- External Links
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 1.82e-05 mg/mL ALOGPS logP 9.46 ALOGPS logP 9.06 Chemaxon logS -7.3 ALOGPS pKa (Strongest Basic) -7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 21 Chemaxon Refractivity 109.53 m3·mol-1 Chemaxon Polarizability 49.08 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9942 Blood Brain Barrier + 0.9863 Caco-2 permeable + 0.8014 P-glycoprotein substrate Non-substrate 0.7076 P-glycoprotein inhibitor I Non-inhibitor 0.9133 P-glycoprotein inhibitor II Non-inhibitor 0.8892 Renal organic cation transporter Non-inhibitor 0.8671 CYP450 2C9 substrate Non-substrate 0.8704 CYP450 2D6 substrate Non-substrate 0.8921 CYP450 3A4 substrate Non-substrate 0.6433 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.9277 CYP450 2D6 inhibitor Non-inhibitor 0.9225 CYP450 2C19 inhibitor Non-inhibitor 0.9391 CYP450 3A4 inhibitor Non-inhibitor 0.9513 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8517 Ames test Non AMES toxic 0.9627 Carcinogenicity Carcinogens 0.5754 Biodegradation Ready biodegradable 0.937 Rat acute toxicity 1.4690 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9293 hERG inhibition (predictor II) Non-inhibitor 0.8493
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03gj-4982000000-18f095d142c77c4a5f06 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9414000000-f5c41c573c112dc16e28 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0509000000-fdb28d2b185f4c1b73e5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fbc-1913000000-04999a679d4b38252b20 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-054x-9321000000-705fab063e3cde04219b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-5ebc255bdd5b649c6b2b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-27df3effd89741c9f64b 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]- 192.39833 predictedDeepCCS 1.0 (2019) [M+H]+ 194.84584 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.18877 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHTH-type transcriptional regulator EthR
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Involved in the repression of the monooxygenase EthA which is responsible of the formation of the active metabolite of ethionamide (ETH).
- Specific Function
- Transcription factor activity, sequence-specific dna binding
- Gene Name
- ethR
- Uniprot ID
- P9WMC1
- Uniprot Name
- HTH-type transcriptional regulator EthR
- Molecular Weight
- 23756.465 Da
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16