Decyl formate
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Identification
- Generic Name
- Decyl formate
- DrugBank Accession Number
- DB07650
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 186.2912
Monoisotopic: 186.161979948 - Chemical Formula
- C11H22O2
- Synonyms
- n-Decyl methanoate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-oxoacyl-[acyl-carrier-protein] synthase 3 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
- 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 alcohol ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Wax monoesters (LMFA07010408)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- I3X2P7V6YF
- CAS number
- 5451-52-5
- InChI Key
- BCLJZFLDSCTULJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3
- IUPAC Name
- decyl formate
- SMILES
- CCCCCCCCCCOC=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 79541
- PubChem Substance
- 99444121
- ChemSpider
- 71849
- ZINC
- ZINC000001583950
- PDBe Ligand
- DFD
- PDB Entries
- 2qny / 2qnz
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 0.00957 mg/mL ALOGPS logP 4.86 ALOGPS logP 3.87 Chemaxon logS -4.3 ALOGPS pKa (Strongest Basic) -6.8 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 10 Chemaxon Refractivity 54.4 m3·mol-1 Chemaxon Polarizability 23.84 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 + 0.9955 Blood Brain Barrier + 0.9828 Caco-2 permeable + 0.7737 P-glycoprotein substrate Non-substrate 0.707 P-glycoprotein inhibitor I Non-inhibitor 0.9075 P-glycoprotein inhibitor II Non-inhibitor 0.8993 Renal organic cation transporter Non-inhibitor 0.8539 CYP450 2C9 substrate Non-substrate 0.8455 CYP450 2D6 substrate Non-substrate 0.8948 CYP450 3A4 substrate Non-substrate 0.683 CYP450 1A2 substrate Inhibitor 0.618 CYP450 2C9 inhibitor Non-inhibitor 0.9141 CYP450 2D6 inhibitor Non-inhibitor 0.9315 CYP450 2C19 inhibitor Non-inhibitor 0.9136 CYP450 3A4 inhibitor Non-inhibitor 0.9634 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8605 Ames test Non AMES toxic 0.9765 Carcinogenicity Carcinogens 0.5229 Biodegradation Ready biodegradable 0.9495 Rat acute toxicity 1.4471 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9071 hERG inhibition (predictor II) Non-inhibitor 0.8606
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9400000000-1de2bdb0956375237db8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-9100000000-f26bd467bb5add33b108 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0awc-9000000000-4549eeadbbb20c9db21e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-c98772b97323698cc7d6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-3900000000-f00f993b2f0364882698 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052g-9000000000-15df7a407b5864a5c912 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9700000000-2be5683c4b7ba67f9146 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]- 157.3651849 predictedDarkChem Lite v0.1.0 [M-H]- 146.17128 predictedDeepCCS 1.0 (2019) [M+H]+ 158.4775849 predictedDarkChem Lite v0.1.0 [M+H]+ 149.68898 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.87871 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificity for long chain acyl-CoA such as myristoyl-CoA. Does not use acyl-CoA as primer. Its substrate specificity determines the biosynthesis of mycolic acid fatty acid chain, which is characteristic of mycobacterial cell wall.
- Specific Function
- 3-oxoacyl-[acyl-carrier-protein] synthase activity
- Gene Name
- fabH
- Uniprot ID
- P9WNG3
- Uniprot Name
- 3-oxoacyl-[acyl-carrier-protein] synthase 3
- Molecular Weight
- 34872.13 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 21:24 / Updated at June 12, 2020 16:52