Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-Piperidino-Piperidine
- DrugBank Accession Number
- DB03056
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Piperidino-Piperidine (DB03056)
- Weight
- Average: 168.2792
Monoisotopic: 168.16264865 - Chemical Formula
- C10H20N2
- Synonyms
- Not Available
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
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Not Available
- Mechanism of action
Target Actions Organism ALiver carboxylesterase 1 inhibitorHumans - 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminopiperidines. These are compounds containing a piperidine that carries an amino group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Aminopiperidines
- Direct Parent
- Aminopiperidines
- Alternative Parents
- Trialkylamines / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 4-aminopiperidine / Aliphatic heteromonocyclic compound / Amine / Azacycle / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Secondary aliphatic amine / Secondary amine
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- bipiperidine (CHEBI:40117)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WBP6BM27HP
- CAS number
- Not Available
- InChI Key
- QDVBKXJMLILLLB-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2
- IUPAC Name
- 1,4'-bipiperidine
- SMILES
- C1CCN(CC1)C1CCNCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 78607
- PubChem Substance
- 46507790
- ChemSpider
- 70964
- BindingDB
- 50218206
- ChEBI
- 40117
- ChEMBL
- CHEMBL174391
- ZINC
- ZINC000000388302
- PDBe Ligand
- 4PN
- PDB Entries
- 1k4y / 5rto
Clinical Trials
- Clinical Trials
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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 14.8 mg/mL ALOGPS logP 1.48 ALOGPS logP 0.68 Chemaxon logS -1.1 ALOGPS pKa (Strongest Basic) 10.45 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 15.27 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 52.29 m3·mol-1 Chemaxon Polarizability 20.83 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9818 Blood Brain Barrier + 0.9589 Caco-2 permeable + 0.5772 P-glycoprotein substrate Substrate 0.537 P-glycoprotein inhibitor I Non-inhibitor 0.8612 P-glycoprotein inhibitor II Non-inhibitor 0.8599 Renal organic cation transporter Inhibitor 0.6305 CYP450 2C9 substrate Non-substrate 0.8173 CYP450 2D6 substrate Substrate 0.5794 CYP450 3A4 substrate Non-substrate 0.728 CYP450 1A2 substrate Non-inhibitor 0.719 CYP450 2C9 inhibitor Non-inhibitor 0.9392 CYP450 2D6 inhibitor Non-inhibitor 0.5978 CYP450 2C19 inhibitor Non-inhibitor 0.9137 CYP450 3A4 inhibitor Non-inhibitor 0.9572 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6989 Ames test Non AMES toxic 0.8563 Carcinogenicity Non-carcinogens 0.9161 Biodegradation Not ready biodegradable 0.9122 Rat acute toxicity 2.7176 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8203 hERG inhibition (predictor II) Inhibitor 0.5816
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-6900000000-f5383d0c1963f379bd24 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-9800000000-234a038d15aaecdfc9f3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-c5b3367cf69180ce80c4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-5900000000-cd83adae9c4471ecb44f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-174ad080b4b36efb83d4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053u-9100000000-77d48fd9bdb4d060fc2d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9300000000-a40d5af8d1638f9156f8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.6002218 predictedDarkChem Lite v0.1.0 [M-H]- 137.61674 predictedDeepCCS 1.0 (2019) [M+H]+ 141.4883218 predictedDarkChem Lite v0.1.0 [M+H]+ 140.1985 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.0236218 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.99185 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs (PubMed:18762277, PubMed:7980644, PubMed:9169443, PubMed:9490062). Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester (PubMed:18762277, PubMed:7980644, PubMed:9169443, PubMed:9490062). Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine (PubMed:7980644). Catalyzes the transesterification of cocaine to form cocaethylene (PubMed:7980644). Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate (PubMed:7980644). Converts monoacylglycerides to free fatty acids and glycerol. Hydrolyzes of 2-arachidonoylglycerol and prostaglandins (PubMed:21049984). Hydrolyzes cellular cholesteryl esters to free cholesterols and promotes reverse cholesterol transport (RCT) by facilitating both the initial and final steps in the process (PubMed:11015575, PubMed:16024911, PubMed:16971496, PubMed:18762277). First of all, allows free cholesterol efflux from macrophages to extracellular cholesterol acceptors and secondly, releases free cholesterol from lipoprotein-delivered cholesteryl esters in the liver for bile acid synthesis or direct secretion into the bile (PubMed:16971496, PubMed:18599737, PubMed:18762277)
- Specific Function
- Carboxylesterase activity
- Gene Name
- CES1
- Uniprot ID
- P23141
- Uniprot Name
- Liver carboxylesterase 1
- Molecular Weight
- 62520.62 Da
References
- 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. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22