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(1r,4s)-2-Azabornane

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Overview

Structure
DrugBank ID
DB02409
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
(1r,4s)-2-Azabornane
DrugBank Accession Number
DB02409
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 139.238
Monoisotopic: 139.136099549
Chemical Formula
C9H17N
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Not Available
Direct Parent
Piperidines
Alternative Parents
Pyrrolidines / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic heteropolycyclic compound / Amine / Azacycle / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Piperidine / Pyrrolidine / Secondary aliphatic amine
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OLTRGBMOWPXXIG-VXNVDRBHSA-N
InChI
InChI=1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m1/s1
IUPAC Name
(1R,4S)-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane
SMILES
[H][C@@]12CC[C@@](C)(NC1)C2(C)C

References

General References
Not Available
PubChem Compound
447260
PubChem Substance
46509082
ChemSpider
394406
PDBe Ligand
2BN
PDB Entries
1n23

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 Solubility4.38 mg/mLALOGPS
logP2.06ALOGPS
logP1.63Chemaxon
logS-1.5ALOGPS
pKa (Strongest Basic)11.35Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity42.75 m3·mol-1Chemaxon
Polarizability17.04 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier+0.9786
Caco-2 permeable+0.568
P-glycoprotein substrateSubstrate0.6265
P-glycoprotein inhibitor INon-inhibitor0.7211
P-glycoprotein inhibitor IINon-inhibitor0.9275
Renal organic cation transporterNon-inhibitor0.5146
CYP450 2C9 substrateNon-substrate0.8578
CYP450 2D6 substrateNon-substrate0.5607
CYP450 3A4 substrateSubstrate0.5742
CYP450 1A2 substrateNon-inhibitor0.8699
CYP450 2C9 inhibitorNon-inhibitor0.8834
CYP450 2D6 inhibitorNon-inhibitor0.7896
CYP450 2C19 inhibitorNon-inhibitor0.8805
CYP450 3A4 inhibitorNon-inhibitor0.9455
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9575
Ames testNon AMES toxic0.8603
CarcinogenicityNon-carcinogens0.9405
BiodegradationNot ready biodegradable0.7845
Rat acute toxicity2.4441 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.935
hERG inhibition (predictor II)Non-inhibitor0.8543
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-4900000000-491fdd7c2255e0a95289
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0900000000-4f75d7f2db2742de523d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-625804827963a5130920
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-022c-0900000000-eeca5997611848fd0399
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-c501e1930021b3042f6d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0cdl-9600000000-abf99e1f84fa6a5b990c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2fc08fbbb270fd59f29f
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]-127.1985759
predicted
DarkChem Lite v0.1.0
[M-H]-136.35793
predicted
DeepCCS 1.0 (2019)
[M+H]+127.6832759
predicted
DarkChem Lite v0.1.0
[M+H]+138.58055
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.4053759
predicted
DarkChem Lite v0.1.0
[M+Na]+144.62596
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16