Identification
- Generic Name
- 12-Bromododecanoic Acid
- DrugBank Accession Number
- DB02405
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 12-Bromododecanoic Acid (DB02405)
- Weight
- Average: 279.214
Monoisotopic: 278.088142627 - Chemical Formula
- C12H23BrO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UGlycodelin 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Halogenated fatty acids / Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organobromides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl bromides
- Substituents
- Aliphatic acyclic compound / Alkyl bromide / Alkyl halide / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Halogenated fatty acid / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- bromo fatty acid (CHEBI:49519) / Halogenated fatty acids (LMFA01090007)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RP072ZQ00E
- CAS number
- 73367-80-3
- InChI Key
- YYKBWYBUCFHYPR-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
- IUPAC Name
- 12-bromododecanoic acid
- SMILES
- OC(=O)CCCCCCCCCCCBr
References
- General References
- Not Available
- External Links
- PubChem Compound
- 175468
- PubChem Substance
- 46506537
- ChemSpider
- 152887
- ChEBI
- 49519
- ChEMBL
- CHEMBL1231458
- ZINC
- ZINC000001637721
- PDBe Ligand
- BRC
- PDB Entries
- 1bso
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 0.00138 mg/mL ALOGPS logP 5.56 ALOGPS logP 4.58 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.95 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 66.64 m3·mol-1 Chemaxon Polarizability 29.3 Å3 Chemaxon Number of Rings 0 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 + 0.9815 Blood Brain Barrier + 0.9288 Caco-2 permeable + 0.5795 P-glycoprotein substrate Non-substrate 0.8197 P-glycoprotein inhibitor I Non-inhibitor 0.9732 P-glycoprotein inhibitor II Non-inhibitor 0.931 Renal organic cation transporter Non-inhibitor 0.883 CYP450 2C9 substrate Non-substrate 0.8229 CYP450 2D6 substrate Non-substrate 0.8731 CYP450 3A4 substrate Non-substrate 0.722 CYP450 1A2 substrate Non-inhibitor 0.7109 CYP450 2C9 inhibitor Non-inhibitor 0.8432 CYP450 2D6 inhibitor Non-inhibitor 0.9571 CYP450 2C19 inhibitor Non-inhibitor 0.9551 CYP450 3A4 inhibitor Non-inhibitor 0.9354 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9836 Ames test AMES toxic 0.9106 Carcinogenicity Non-carcinogens 0.6788 Biodegradation Ready biodegradable 0.6132 Rat acute toxicity 2.0357 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9339 hERG inhibition (predictor II) Non-inhibitor 0.945
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01u0-7690000000-22900b8bbaa7f006d0cc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2090000000-e02d47d1c6f6f9b1d7dc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-539d14eea570f105558e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5a-9100000000-1096aa2ada314652b65c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-455789f590db072f4f93 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0apl-9000000000-682e42b7a03bcc351dab 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]- 153.79912 predictedDeepCCS 1.0 (2019) [M+H]+ 156.50726 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.31717 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Small molecule binding
- Specific Function
- This protein is, quantitatively, the main protein synthesized and secreted in the endometrium from mid-luteal phase of the menstrual cycle and during the first semester of pregnancy.
- Gene Name
- PAEP
- Uniprot ID
- P09466
- Uniprot Name
- Glycodelin
- Molecular Weight
- 20624.015 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:16