You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name5-(2-hydroxyethyl)nonane-1,9-diol
Accession NumberDB07171
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 204.3065
Monoisotopic: 204.172544634
Chemical FormulaC11H24O3
InChI KeyVICIXNZSEUYGFV-UHFFFAOYSA-N
InChI
InChI=1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2
IUPAC Name
5-(2-hydroxyethyl)nonane-1,9-diol
SMILES
OCCCCC(CCO)CCCCO
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Endothelin-converting enzyme 1ProteinunknownNot AvailableHumanP42892 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9525
Blood Brain Barrier+0.5416
Caco-2 permeable-0.5348
P-glycoprotein substrateNon-substrate0.6913
P-glycoprotein inhibitor INon-inhibitor0.9533
P-glycoprotein inhibitor IINon-inhibitor0.8695
Renal organic cation transporterNon-inhibitor0.8629
CYP450 2C9 substrateNon-substrate0.8531
CYP450 2D6 substrateNon-substrate0.8669
CYP450 3A4 substrateNon-substrate0.7957
CYP450 1A2 substrateNon-inhibitor0.9243
CYP450 2C9 inhibitorNon-inhibitor0.9147
CYP450 2D6 inhibitorNon-inhibitor0.9715
CYP450 2C19 inhibitorNon-inhibitor0.9388
CYP450 3A4 inhibitorNon-inhibitor0.9564
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9551
Ames testNon AMES toxic0.9382
CarcinogenicityNon-carcinogens0.7114
BiodegradationReady biodegradable0.685
Rat acute toxicity1.1313 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8372
hERG inhibition (predictor II)Non-inhibitor0.9044
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.99 mg/mLALOGPS
logP1.85ALOGPS
logP0.89ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.15 m3·mol-1ChemAxon
Polarizability25.22 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein homodimerization activity
Specific Function:
Converts big endothelin-1 to endothelin-1.
Gene Name:
ECE1
Uniprot ID:
P42892
Molecular Weight:
87162.975 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. [PubMed:10592235 ]
Comments
comments powered by Disqus
Drug created on September 15, 2010 15:19 / Updated on August 17, 2016 12:24