NAV

1-Dodecanol

Identification

Generic Name
1-Dodecanol
DrugBank Accession Number
DB06894
Background

1-Dodecanol is a saturated 12-carbon fatty alcohol obtained from coconut oil fatty acids. It has a floral odor and is used in detergents, lubricating oils, and pharmaceuticals. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed)

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 186.3342
Monoisotopic: 186.198365454
Chemical Formula
C12H26O
Synonyms
  • Dodecan-1-ol
  • Dodecanol
  • Dodecyl alcohol
  • Dodecylalcohol
  • Lauroyl alcohol
  • Lauryl alcohol
  • Undecyl carbinol
External IDs
  • CO-1214
  • FEMA NO. 2617
  • MA-1214
  • S 1298
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USDS hydrolase SdsA1Not AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
UFatty-acid amide hydrolase 1Not AvailableHumans
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Fatty alcohols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Fatty alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, fatty alcohol, dodecanols (CHEBI:28878) / Fatty alcohols (C02277) / Fatty alcohols (LMFA05000001) / a long-chain alcohol, a primary alcohol, a fatty alcohol (CPD-7867)
Affected organisms
Not Available

Chemical Identifiers

UNII
178A96NLP2
CAS number
112-53-8
InChI Key
LQZZUXJYWNFBMV-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
IUPAC Name
dodecan-1-ol
SMILES
CCCCCCCCCCCCO

References

General References
Not Available
Human Metabolome Database
HMDB0011626
KEGG Compound
C02277
PubChem Compound
8193
PubChem Substance
99443365
ChemSpider
7901
RxNav
1362875
ChEBI
28878
ChEMBL
CHEMBL24722
ZINC
ZINC000001529403
PDBe Ligand
1DO
PDB Entries
2cfz / 3k83 / 3ppm / 4bc7 / 5zgb / 5zgh / 7m5v

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 Solubility0.0026 mg/mLALOGPS
logP5.36ALOGPS
logP4.36Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)16.84Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity58.94 m3·mol-1Chemaxon
Polarizability25.86 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9947
Blood Brain Barrier+0.9579
Caco-2 permeable+0.7688
P-glycoprotein substrateNon-substrate0.618
P-glycoprotein inhibitor INon-inhibitor0.9201
P-glycoprotein inhibitor IINon-inhibitor0.9092
Renal organic cation transporterNon-inhibitor0.8735
CYP450 2C9 substrateNon-substrate0.7931
CYP450 2D6 substrateNon-substrate0.8437
CYP450 3A4 substrateNon-substrate0.7094
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.8798
CYP450 2D6 inhibitorNon-inhibitor0.9262
CYP450 2C19 inhibitorNon-inhibitor0.933
CYP450 3A4 inhibitorNon-inhibitor0.9142
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8928
Ames testNon AMES toxic0.9872
CarcinogenicityNon-carcinogens0.5579
BiodegradationReady biodegradable0.8849
Rat acute toxicity1.5561 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8578
hERG inhibition (predictor II)Non-inhibitor0.7525
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-MSsplash10-06sd-9400000000-0681b7adc8cc9fd058b2
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-0265898e793080c75dbb
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f77-8940000000-2abf487d7e89251137ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-28ae3fbbcd26f2a742ac
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abj-9100000000-531539386bb6ba2c4e08
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-d2731f8baa7f5baeb553
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-6b4171c4486d75752dbb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abl-9600000000-cbc863d5e47e9d764f65
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-62d998f07df3ed0f3e24
13C NMR Spectrum1D NMRNot Applicable
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]-161.6271717
predicted
DarkChem Lite v0.1.0
[M-H]-165.0697717
predicted
DarkChem Lite v0.1.0
[M-H]-155.8507717
predicted
DarkChem Lite v0.1.0
[M-H]-161.9919717
predicted
DarkChem Lite v0.1.0
[M-H]-147.26306
predicted
DeepCCS 1.0 (2019)
[M+H]+162.1634717
predicted
DarkChem Lite v0.1.0
[M+H]+165.6034717
predicted
DarkChem Lite v0.1.0
[M+H]+156.6086717
predicted
DarkChem Lite v0.1.0
[M+H]+162.4942717
predicted
DarkChem Lite v0.1.0
[M+H]+150.87352
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.6113717
predicted
DarkChem Lite v0.1.0
[M+Na]+164.4239717
predicted
DarkChem Lite v0.1.0
[M+Na]+156.6003717
predicted
DarkChem Lite v0.1.0
[M+Na]+162.0274717
predicted
DarkChem Lite v0.1.0
[M+Na]+160.03418
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. SDS hydrolase SdsA1
Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
sdsA1
Uniprot ID
Q9I5I9
Uniprot Name
SDS hydrolase SdsA1
Molecular Weight
72591.565 Da
References
  1. 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]
Details2. Fatty-acid amide hydrolase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Fatty acid amide hydrolase activity
Specific Function
Degrades bioactive fatty acid amides like oleamide, the endogenous cannabinoid, anandamide and myristic amide to their corresponding acids, thereby serving to terminate the signaling functions of t...
Gene Name
FAAH
Uniprot ID
O00519
Uniprot Name
Fatty-acid amide hydrolase 1
Molecular Weight
63065.28 Da
References
  1. 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52