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1-Piperidinocyclohexanecarbonitrile

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Overview

Structure
DrugBank ID
DB01539
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
1-Piperidinocyclohexanecarbonitrile
DrugBank Accession Number
DB01539
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 192.3006
Monoisotopic: 192.16264865
Chemical Formula
C12H20N2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Cyclohexylamines
Direct Parent
Cyclohexylamines
Alternative Parents
Piperidines / Trialkylamines / Alpha-aminonitriles / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic heteromonocyclic compound / Alpha-aminonitrile / Amine / Azacycle / Carbonitrile / Cyclohexylamine / Hydrocarbon derivative / Nitrile / Organoheterocyclic compound / Organopnictogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
03ZI7ZZW5Q
CAS number
3867-15-0
InChI Key
WWSAYKJWUZJLRT-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2
IUPAC Name
1-(piperidin-1-yl)cyclohexane-1-carbonitrile
SMILES
N#CC1(CCCCC1)N1CCCCC1

References

General References
Not Available
PubChem Compound
62529
PubChem Substance
46507601
ChemSpider
56302
ZINC
ZINC000019618044

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
PropertyValueSource
Water Solubility0.522 mg/mLALOGPS
logP2.73ALOGPS
logP2.6Chemaxon
logS-2.6ALOGPS
pKa (Strongest Basic)6.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area27.03 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity58.25 m3·mol-1Chemaxon
Polarizability22.81 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9372
Blood Brain Barrier+0.9757
Caco-2 permeable+0.7425
P-glycoprotein substrateSubstrate0.59
P-glycoprotein inhibitor INon-inhibitor0.6959
P-glycoprotein inhibitor IINon-inhibitor0.6095
Renal organic cation transporterInhibitor0.6573
CYP450 2C9 substrateNon-substrate0.8612
CYP450 2D6 substrateNon-substrate0.7682
CYP450 3A4 substrateNon-substrate0.6171
CYP450 1A2 substrateNon-inhibitor0.6096
CYP450 2C9 inhibitorNon-inhibitor0.8701
CYP450 2D6 inhibitorNon-inhibitor0.6497
CYP450 2C19 inhibitorNon-inhibitor0.6873
CYP450 3A4 inhibitorNon-inhibitor0.6572
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6589
Ames testNon AMES toxic0.8656
CarcinogenicityNon-carcinogens0.908
BiodegradationNot ready biodegradable1.0
Rat acute toxicity3.1072 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8267
hERG inhibition (predictor II)Inhibitor0.5671
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Download (8.54 KB)
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-cf13ea69ea56d6fb3ec9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-0a64f58aebf1c60a6cf7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-9800000000-21214781d81a9fb69a87
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-92001f8ff644b9fd784c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053u-9400000000-9fb11840db4cc62d3373
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053u-6900000000-7a81ddbf6337ffcb57a6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-145.00325
predicted
DeepCCS 1.0 (2019)
[M+H]+149.9868415
predicted
DarkChem Lite v0.1.0
[M+H]+147.47491
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.2683415
predicted
DarkChem Lite v0.1.0
[M+Na]+155.35704
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:10 / Updated at June 12, 2020 16:51