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Identification
Name1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE
Accession NumberDB07897
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 175.2685
Monoisotopic: 175.157228921
Chemical FormulaC9H21NO2
InChI KeyInChIKey=SJEVZMRZAJQYFZ-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassAlkanolamines
Direct parentHemiaminals
Alternative parentsPrimary Alcohols; Polyamines; Dialkylamines
Substituentspolyamine; secondary aliphatic amine; primary alcohol; secondary amine; alcohol
Classification descriptionThis compound belongs to the hemiaminals. These are compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2.
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 + 0.8765
Blood Brain Barrier + 0.8862
Caco-2 permeable - 0.5351
P-glycoprotein substrate Non-substrate 0.6144
P-glycoprotein inhibitor I Non-inhibitor 0.9127
P-glycoprotein inhibitor II Non-inhibitor 0.793
Renal organic cation transporter Non-inhibitor 0.7481
CYP450 2C9 substrate Non-substrate 0.8542
CYP450 2D6 substrate Non-substrate 0.761
CYP450 3A4 substrate Non-substrate 0.7359
CYP450 1A2 substrate Non-inhibitor 0.8631
CYP450 2C9 substrate Non-inhibitor 0.9113
CYP450 2D6 substrate Non-inhibitor 0.9539
CYP450 2C19 substrate Non-inhibitor 0.9238
CYP450 3A4 substrate Non-inhibitor 0.9467
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.958
Ames test Non AMES toxic 0.844
Carcinogenicity Non-carcinogens 0.7953
Biodegradation Ready biodegradable 0.7632
Rat acute toxicity 1.8640 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7008
hERG inhibition (predictor II) Non-inhibitor 0.8527
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.03e+00 g/lALOGPS
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 area52.49ChemAxon
rotatable bond count9ChemAxon
refractivity50ChemAxon
polarizability22.08ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound4634038
PubChem Substance99444368
ChemSpider3824357
HETHHO
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

Comments
Drug created on September 15, 2010 15:26 / Updated on September 16, 2013 18:07