6-Bromo-1-hexanol
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Identification
- Generic Name
- 6-Bromo-1-hexanol
- DrugBank Accession Number
- DB04637
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 181.071
Monoisotopic: 180.014977685 - Chemical Formula
- C6H13BrO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethane monooxygenase component A alpha chain Not Available Methylococcus capsulatus (strain ATCC 33009 / NCIMB 11132 / Bath) - 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 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
- 3U3A1ZLY0T
- CAS number
- 4286-55-9
- InChI Key
- FCMCSZXRVWDVAW-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
- IUPAC Name
- 6-bromohexan-1-ol
- SMILES
- OCCCCCCBr
References
- General References
- Not Available
- External Links
- PubChem Compound
- 77970
- PubChem Substance
- 46507239
- ChemSpider
- 70359
- ChEMBL
- CHEMBL1231334
- ZINC
- ZINC000002242705
- PDBe Ligand
- BHL
- PDB Entries
- 1xvb
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 1.14 mg/mL ALOGPS logP 2.35 ALOGPS logP 1.8 Chemaxon logS -2.2 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 5 Chemaxon Refractivity 39.3 m3·mol-1 Chemaxon Polarizability 16.63 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes 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 GC-MS Spectrum - GC-MS Predicted GC-MS splash10-057l-9200000000-6f7c5a3be34cc6e2b42b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-06si-5900000000-56e588c21ecae4eb35c8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-7900000000-c470f3c0b428c7902249 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-823abb630f3239e73496 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-9000000000-98636e9e69e2a6fe78ea Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-823abb630f3239e73496 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052e-9000000000-a92512c26c22d59038b6 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]- 132.96893 predictedDeepCCS 1.0 (2019) [M+H]+ 135.1832 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.44392 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Methylococcus capsulatus (strain ATCC 33009 / NCIMB 11132 / Bath)
- Pharmacological action
- Unknown
- General Function
- Methane monooxygenase activity
- Specific Function
- Responsible for the initial oxygenation of methane to methanol in methanotrophs. It also catalyzes the monohydroxylation of a variety of unactivated alkenes, alicyclic, aromatic and heterocyclic co...
- Gene Name
- mmoX
- Uniprot ID
- P22869
- Uniprot Name
- Methane monooxygenase component A alpha chain
- Molecular Weight
- 60645.97 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52