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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
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: 289.4109
Monoisotopic: 289.225308485
Chemical FormulaC15H31NO4
InChI KeyFTSCEGKYKXESFF-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • 1,2-aminoalcohol
  • Azacycle
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.877
Blood Brain Barrier-0.9092
Caco-2 permeable-0.6339
P-glycoprotein substrateSubstrate0.8106
P-glycoprotein inhibitor INon-inhibitor0.6446
P-glycoprotein inhibitor IINon-inhibitor0.9289
Renal organic cation transporterNon-inhibitor0.7472
CYP450 2C9 substrateNon-substrate0.8316
CYP450 2D6 substrateNon-substrate0.7471
CYP450 3A4 substrateNon-substrate0.5581
CYP450 1A2 substrateNon-inhibitor0.9112
CYP450 2C9 substrateNon-inhibitor0.9
CYP450 2D6 substrateNon-inhibitor0.9159
CYP450 2C19 substrateNon-inhibitor0.9383
CYP450 3A4 substrateNon-inhibitor0.9749
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9935
Ames testNon AMES toxic0.8383
CarcinogenicityNon-carcinogens0.9587
BiodegradationNot ready biodegradable0.6063
Rat acute toxicity2.1798 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6812
hERG inhibition (predictor II)Non-inhibitor0.8208
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.58 mg/mLALOGPS
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 Area84.16 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity78.75 m3·mol-1ChemAxon
Polarizability34.57 Å3ChemAxon
Number of Rings1ChemAxon
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. 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

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Drug created on September 15, 2010 15:30 / Updated on September 16, 2013 18:09