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Identification
NameDipipanone
Accession NumberDB01491
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassDiphenylmethanes
Direct parentDiphenylmethanes
Alternative parentsPhenylpropylamines; Piperidines; Tertiary Amines; Ketones; Polyamines; Enolates
Substituentsphenylpropylamine; piperidine; tertiary amine; ketone; enolate; polyamine; organonitrogen compound; amine; carbonyl group
Classification descriptionThis compound belongs to the diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
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 + 0.9939
Blood Brain Barrier + 0.9935
Caco-2 permeable + 0.7979
P-glycoprotein substrate Substrate 0.813
P-glycoprotein inhibitor I Inhibitor 0.8024
P-glycoprotein inhibitor II Non-inhibitor 0.869
Renal organic cation transporter Inhibitor 0.7492
CYP450 2C9 substrate Non-substrate 0.8521
CYP450 2D6 substrate Non-substrate 0.5164
CYP450 3A4 substrate Substrate 0.5764
CYP450 1A2 substrate Non-inhibitor 0.8013
CYP450 2C9 substrate Non-inhibitor 0.8701
CYP450 2D6 substrate Inhibitor 0.8377
CYP450 2C19 substrate Non-inhibitor 0.5173
CYP450 3A4 substrate Non-inhibitor 0.6333
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8141
Ames test Non AMES toxic 0.9235
Carcinogenicity Non-carcinogens 0.8629
Biodegradation Not ready biodegradable 0.9471
Rat acute toxicity 2.9500 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6841
hERG inhibition (predictor II) Inhibitor 0.7473
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000757ALOGPS
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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound13331
PubChem Substance46508855
ChemSpider12766
WikipediaDipipanone
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
Comments
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Drug created on July 31, 2007 07:09 / Updated on September 16, 2013 17:14