You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameNonan-1-Ol
Accession NumberDB03143  (EXPT01376)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number28473-21-4
WeightAverage: 144.2545
Monoisotopic: 144.151415262
Chemical FormulaC9H20O
InChI KeyZWRUINPWMLAQRD-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
IUPAC Name
nonan-1-ol
SMILES
CCCCCCCCCO
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 Solubility0.15ALOGPS
logP3.76ALOGPS
logP3.03ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.14 m3·mol-1ChemAxon
Polarizability19.52 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC14696
PubChem Compound8914
PubChem Substance46506750
BindingDB22607
ChEBI35986
ChEMBL
HETF09
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. ATP synthase subunit c, sodium ion specific

Kind: protein

Organism: Propionigenium modestum

Pharmacological action: unknown

Components

Name UniProt ID Details
ATP synthase subunit c, sodium ion specific P21905 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20