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Identification
Name1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE
Accession NumberDB07897
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 175.2685
Monoisotopic: 175.157228921
Chemical FormulaC9H21NO2
InChI KeySJEVZMRZAJQYFZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2
IUPAC Name
8-[(hydroxymethyl)amino]octan-1-ol
SMILES
OCCCCCCCCNCO
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hemiaminals. These are compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2 where R can by a hydrogen or an alkyl group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassAlkanolamines
Direct ParentHemiaminals
Alternative Parents
Substituents
  • Hemiaminal
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8765
Blood Brain Barrier+0.8862
Caco-2 permeable-0.5351
P-glycoprotein substrateNon-substrate0.6144
P-glycoprotein inhibitor INon-inhibitor0.9127
P-glycoprotein inhibitor IINon-inhibitor0.793
Renal organic cation transporterNon-inhibitor0.7481
CYP450 2C9 substrateNon-substrate0.8542
CYP450 2D6 substrateNon-substrate0.761
CYP450 3A4 substrateNon-substrate0.7359
CYP450 1A2 substrateNon-inhibitor0.8631
CYP450 2C9 substrateNon-inhibitor0.9113
CYP450 2D6 substrateNon-inhibitor0.9539
CYP450 2C19 substrateNon-inhibitor0.9238
CYP450 3A4 substrateNon-inhibitor0.9467
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.958
Ames testNon AMES toxic0.844
CarcinogenicityNon-carcinogens0.7953
BiodegradationReady biodegradable0.7632
Rat acute toxicity1.8640 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7008
hERG inhibition (predictor II)Non-inhibitor0.8527
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.03 mg/mLALOGPS
logP0.96ALOGPS
logP0.89ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity50 m3·mol-1ChemAxon
Polarizability22.08 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Prothrombin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Prothrombin P00734 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 15:26 / Updated on September 16, 2013 18:07