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Identification
Name1-DODECANOL
Accession NumberDB06894
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 186.3342
Monoisotopic: 186.198365454
Chemical FormulaC12H26O
InChI KeyLQZZUXJYWNFBMV-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassFatty Alcohols
SubclassNot Available
Direct parentFatty Alcohols
Alternative parentsPrimary Alcohols; Polyamines
Substituentspolyamine; primary alcohol; alcohol
Classification descriptionThis compound belongs to the fatty alcohols. These are aliphatic alcohols consisting of a chain of 8 to 22 carbon atoms.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9947
Blood Brain Barrier + 0.9579
Caco-2 permeable + 0.7688
P-glycoprotein substrate Non-substrate 0.618
P-glycoprotein inhibitor I Non-inhibitor 0.9201
P-glycoprotein inhibitor II Non-inhibitor 0.9092
Renal organic cation transporter Non-inhibitor 0.8735
CYP450 2C9 substrate Non-substrate 0.7931
CYP450 2D6 substrate Non-substrate 0.8437
CYP450 3A4 substrate Non-substrate 0.7094
CYP450 1A2 substrate Non-inhibitor 0.5
CYP450 2C9 substrate Non-inhibitor 0.8798
CYP450 2D6 substrate Non-inhibitor 0.9262
CYP450 2C19 substrate Non-inhibitor 0.933
CYP450 3A4 substrate Non-inhibitor 0.9142
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8928
Ames test Non AMES toxic 0.9872
Carcinogenicity Non-carcinogens 0.5579
Biodegradation Ready biodegradable 0.8849
Rat acute toxicity 1.5561 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8578
hERG inhibition (predictor II) Non-inhibitor 0.7525
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0026ALOGPS
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
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound8193
PubChem Substance99443365
ChemSpider7901
ChEBI28878
ChEMBL
HET1DO
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. SDS hydrolase SdsA1

Kind: protein

Organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)

Pharmacological action: unknown

Components

Name UniProt ID Details
SDS hydrolase SdsA1 Q9I5I9 Details

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. Pubmed

2. Fatty-acid amide hydrolase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fatty-acid amide hydrolase 1 O00519 Details

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. Pubmed

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Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04