NAV

6-Bromo-1-hexanol

Identification

Generic Name
6-Bromo-1-hexanol
DrugBank Accession Number
DB04637
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 181.071
Monoisotopic: 180.014977685
Chemical Formula
C6H13BrO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethane monooxygenase component A alpha chainNot AvailableMethylococcus 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
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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
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
PubChem Compound
77970
PubChem Substance
46507239
ChemSpider
70359
ChEMBL
CHEMBL1231334
ZINC
ZINC000002242705
PDBe Ligand
BHL
PDB Entries
1xvb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.14 mg/mLALOGPS
logP2.35ALOGPS
logP1.8Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.84Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity39.3 m3·mol-1Chemaxon
Polarizability16.63 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9789
Blood Brain Barrier+0.9183
Caco-2 permeable+0.5969
P-glycoprotein substrateNon-substrate0.7882
P-glycoprotein inhibitor INon-inhibitor0.934
P-glycoprotein inhibitor IINon-inhibitor0.8544
Renal organic cation transporterNon-inhibitor0.82
CYP450 2C9 substrateNon-substrate0.8252
CYP450 2D6 substrateNon-substrate0.8344
CYP450 3A4 substrateNon-substrate0.7749
CYP450 1A2 substrateNon-inhibitor0.7696
CYP450 2C9 inhibitorNon-inhibitor0.8305
CYP450 2D6 inhibitorNon-inhibitor0.9471
CYP450 2C19 inhibitorNon-inhibitor0.892
CYP450 3A4 inhibitorNon-inhibitor0.9493
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9286
Ames testAMES toxic0.8835
CarcinogenicityNon-carcinogens0.5782
BiodegradationNot ready biodegradable0.6285
Rat acute toxicity2.2310 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8025
hERG inhibition (predictor II)Non-inhibitor0.8761
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-057l-9200000000-6f7c5a3be34cc6e2b42b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-06si-5900000000-56e588c21ecae4eb35c8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-7900000000-c470f3c0b428c7902249
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-823abb630f3239e73496
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9000000000-98636e9e69e2a6fe78ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-823abb630f3239e73496
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052e-9000000000-a92512c26c22d59038b6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.96893
predicted
DeepCCS 1.0 (2019)
[M+H]+135.1832
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.44392
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methane monooxygenase component A alpha chain
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