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Identification
NameDipipanone
Accession NumberDB01491
TypeSmall Molecule
GroupsExperimental, Illicit
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 number467-83-4
WeightAverage: 349.509
Monoisotopic: 349.240564619
Chemical FormulaC24H31NO
InChI KeySVDHSZFEQYXRDC-UHFFFAOYSA-N
InChI
InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3
IUPAC Name
4,4-diphenyl-6-(piperidin-1-yl)heptan-3-one
SMILES
CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpropylamine
  • Aralkylamine
  • Piperidine
  • Gamma-aminoketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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+0.9939
Blood Brain Barrier+0.9935
Caco-2 permeable+0.7979
P-glycoprotein substrateSubstrate0.813
P-glycoprotein inhibitor IInhibitor0.8024
P-glycoprotein inhibitor IINon-inhibitor0.869
Renal organic cation transporterInhibitor0.7492
CYP450 2C9 substrateNon-substrate0.8521
CYP450 2D6 substrateNon-substrate0.5164
CYP450 3A4 substrateSubstrate0.5764
CYP450 1A2 substrateNon-inhibitor0.8013
CYP450 2C9 substrateNon-inhibitor0.8701
CYP450 2D6 substrateInhibitor0.8377
CYP450 2C19 substrateNon-inhibitor0.5173
CYP450 3A4 substrateNon-inhibitor0.6333
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8141
Ames testNon AMES toxic0.9235
CarcinogenicityNon-carcinogens0.8629
BiodegradationNot ready biodegradable0.9471
Rat acute toxicity2.9500 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6841
hERG inhibition (predictor II)Inhibitor0.7473
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000757 mg/mLALOGPS
logP5.28ALOGPS
logP5.86ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)18.77ChemAxon
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity109.41 m3·mol-1ChemAxon
Polarizability41.57 Å3ChemAxon
Number of Rings3ChemAxon
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 Interactions
Drug
AlvimopanIncreases levels by receptor binding competition. Discontinue opioid administration at least 7 days prior to administrating Alvimopan.
Food InteractionsNot Available
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Drug created on July 31, 2007 07:09 / Updated on September 16, 2013 17:14