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12-Bromo-1-dodecanol

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Overview

Structure
DrugBank ID
DB02619
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
12-Bromo-1-dodecanol
DrugBank Accession Number
DB02619
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 265.23
Monoisotopic: 264.108878069
Chemical Formula
C12H25BrO
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
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
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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
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
PropertyValueSource
Water Solubility0.000623 mg/mLALOGPS
logP5.28ALOGPS
logP4.47Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)16.84Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity66.91 m3·mol-1Chemaxon
Polarizability29.32 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05tb-9430000000-26ca6cae07ada77d2648
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2090000000-1a9564d50caef300655e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9010000000-e1cb005dd099d4da3cb2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-e0a2582a556e46a31511
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-9000000000-a9ad7fb767619215bb55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-87129e13e6fc3c10108a
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]-153.36098
predicted
DeepCCS 1.0 (2019)
[M+H]+155.92108
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.21812
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44