Identification
- Generic Name
- Dipipanone
- DrugBank Accession Number
- DB01491
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Dipipanone (DB01491)
- Weight
- Average: 349.509
Monoisotopic: 349.240564619 - Chemical Formula
- C24H31NO
- Synonyms
- Dipipanone
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Amine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Diphenylmethane / Gamma-aminoketone / Hydrocarbon derivative / Ketone / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X188638Y2V
- CAS number
- 467-83-4
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 13331
- PubChem Substance
- 46508855
- ChemSpider
- 12766
- 23405
- ChEBI
- 135479
- ChEMBL
- CHEMBL2111157
- Wikipedia
- Dipipanone
Clinical Trials
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
Property Value Source Water Solubility 0.000757 mg/mL ALOGPS logP 5.28 ALOGPS logP 5.86 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 19.78 Chemaxon pKa (Strongest Basic) 9.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.41 m3·mol-1 Chemaxon Polarizability 41.54 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - 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 inhibitor Non-inhibitor 0.8701 CYP450 2D6 inhibitor Inhibitor 0.8377 CYP450 2C19 inhibitor Non-inhibitor 0.5173 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51