12-Bromo-1-dodecanol
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Identification
- Generic Name
- 12-Bromo-1-dodecanol
- DrugBank Accession Number
- DB02619
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 265.23
Monoisotopic: 264.108878069 - Chemical Formula
- C12H25BrO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Primary alcohols
- Alternative Parents
- Organobromides / Hydrocarbon derivatives / Alkyl bromides
- Substituents
- Aliphatic acyclic compound / Alkyl bromide / Alkyl halide / Hydrocarbon derivative / Organobromide / Organohalogen compound / Primary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- L7CYF0086V
- CAS number
- 3344-77-2
- InChI Key
- ASIDMJNTHJYVQJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2
- IUPAC Name
- 12-bromododecan-1-ol
- SMILES
- [H]OCCCCCCCCCCCCBr
References
- General References
- Not Available
- External Links
- PubChem Compound
- 137895
- PubChem Substance
- 46507916
- ChemSpider
- 121544
- ChEMBL
- CHEMBL1231267
- ZINC
- ZINC000002047662
- PDBe Ligand
- BDD
- PDB Entries
- 1n8u / 1n8v
Clinical Trials
- Clinical Trials
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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 0.000623 mg/mL ALOGPS logP 5.28 ALOGPS logP 4.47 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 16.84 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 66.91 m3·mol-1 Chemaxon Polarizability 29.32 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 + 0.9789 Blood Brain Barrier + 0.9183 Caco-2 permeable + 0.5969 P-glycoprotein substrate Non-substrate 0.7882 P-glycoprotein inhibitor I Non-inhibitor 0.934 P-glycoprotein inhibitor II Non-inhibitor 0.8544 Renal organic cation transporter Non-inhibitor 0.82 CYP450 2C9 substrate Non-substrate 0.8252 CYP450 2D6 substrate Non-substrate 0.8344 CYP450 3A4 substrate Non-substrate 0.7749 CYP450 1A2 substrate Non-inhibitor 0.7696 CYP450 2C9 inhibitor Non-inhibitor 0.8305 CYP450 2D6 inhibitor Non-inhibitor 0.9471 CYP450 2C19 inhibitor Non-inhibitor 0.892 CYP450 3A4 inhibitor Non-inhibitor 0.9493 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9286 Ames test AMES toxic 0.8835 Carcinogenicity Non-carcinogens 0.5782 Biodegradation Not ready biodegradable 0.6285 Rat acute toxicity 2.2310 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8025 hERG inhibition (predictor II) Non-inhibitor 0.8761
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05tb-9430000000-26ca6cae07ada77d2648 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-2090000000-1a9564d50caef300655e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-e1cb005dd099d4da3cb2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-e0a2582a556e46a31511 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-9000000000-a9ad7fb767619215bb55 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-87129e13e6fc3c10108a 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]- 153.36098 predictedDeepCCS 1.0 (2019) [M+H]+ 155.92108 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.21812 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44