Dipipanone

Identification

Name
Dipipanone
Accession Number
DB01491
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
X188638Y2V
CAS number
467-83-4
Weight
Average: 349.509
Monoisotopic: 349.240564619
Chemical Formula
C24H31NO
InChI Key
SVDHSZFEQYXRDC-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
13331
PubChem Substance
46508855
ChemSpider
12766
ChEBI
135479
ChEMBL
CHEMBL2111157
Wikipedia
Dipipanone

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 inhibitorNon-inhibitor0.8701
CYP450 2D6 inhibitorInhibitor0.8377
CYP450 2C19 inhibitorNon-inhibitor0.5173
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Aralkylamines / Piperidines / Gamma-amino ketones / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Diphenylmethane / Aralkylamine / Gamma-aminoketone / Piperidine / Ketone / Tertiary amine / Tertiary aliphatic amine / Organoheterocyclic compound / Azacycle / Carbonyl group
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:02