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Identification
Name(2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL
Accession NumberDB08283
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 289.4109
Monoisotopic: 289.225308485
Chemical FormulaC15H31NO4
InChI KeyInChIKey=FTSCEGKYKXESFF-LXTVHRRPSA-N
InChI
InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
IUPAC Name
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
SMILES
[H][C@]1(O)CN(CCCCCCCCC)[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPiperidines
SubclassNot Available
Direct parentPiperidines
Alternative parentsTertiary Amines; Secondary Alcohols; 1,2-Diols; Polyamines; Primary Alcohols
Substituentspolyol; 1,2-diol; secondary alcohol; tertiary amine; primary alcohol; polyamine; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five 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 + 0.877
Blood Brain Barrier - 0.9092
Caco-2 permeable - 0.6339
P-glycoprotein substrate Substrate 0.8106
P-glycoprotein inhibitor I Non-inhibitor 0.6446
P-glycoprotein inhibitor II Non-inhibitor 0.9289
Renal organic cation transporter Non-inhibitor 0.7472
CYP450 2C9 substrate Non-substrate 0.8316
CYP450 2D6 substrate Non-substrate 0.7471
CYP450 3A4 substrate Non-substrate 0.5581
CYP450 1A2 substrate Non-inhibitor 0.9112
CYP450 2C9 substrate Non-inhibitor 0.9
CYP450 2D6 substrate Non-inhibitor 0.9159
CYP450 2C19 substrate Non-inhibitor 0.9383
CYP450 3A4 substrate Non-inhibitor 0.9749
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9935
Ames test Non AMES toxic 0.8383
Carcinogenicity Non-carcinogens 0.9587
Biodegradation Not ready biodegradable 0.6063
Rat acute toxicity 2.1798 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6812
hERG inhibition (predictor II) Non-inhibitor 0.8208
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility9.58e+00 g/lALOGPS
logP1.3ALOGPS
logP1.04ChemAxon
logS-1.5ALOGPS
pKa (strongest acidic)12.9ChemAxon
pKa (strongest basic)8.37ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count4ChemAxon
polar surface area84.16ChemAxon
rotatable bond count9ChemAxon
refractivity78.75ChemAxon
polarizability34.57ChemAxon
number of rings1ChemAxon
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 Compound501640
PubChem Substance99444754
ChemSpider438794
HETNND
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Glucosylceramidase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glucosylceramidase P04062 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 15:30 / Updated on September 16, 2013 18:09