NAV

(4R)-7-Aza-7,8-dihydrolimonene

Identification

Generic Name
(4R)-7-Aza-7,8-dihydrolimonene
DrugBank Accession Number
DB01802
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

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 trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Trialkylamines
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organopnictogen compound / Tertiary aliphatic amine
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LDFVYCXKPXXSNO-VIFPVBQESA-N
InChI
InChI=1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1
IUPAC Name
(1R)-N,N,4-trimethylcyclohex-3-en-1-amine
SMILES
CN(C)[C@@H]1CCC(C)=CC1

References

General References
Not Available
PubChem Compound
447259
PubChem Substance
46506180
ChemSpider
394405
ZINC
ZINC000005964439
PDBe Ligand
7A8
PDB Entries
1n22

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility74.4 mg/mLALOGPS
logP2.09ALOGPS
logP1.87Chemaxon
logS-0.27ALOGPS
pKa (Strongest Basic)10.16Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area3.24 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity46.4 m3·mol-1Chemaxon
Polarizability17.7 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.983
Blood Brain Barrier+0.8789
Caco-2 permeable+0.6884
P-glycoprotein substrateNon-substrate0.5764
P-glycoprotein inhibitor INon-inhibitor0.5889
P-glycoprotein inhibitor IINon-inhibitor0.8179
Renal organic cation transporterNon-inhibitor0.5768
CYP450 2C9 substrateNon-substrate0.815
CYP450 2D6 substrateNon-substrate0.6569
CYP450 3A4 substrateSubstrate0.5899
CYP450 1A2 substrateNon-inhibitor0.6429
CYP450 2C9 inhibitorNon-inhibitor0.9075
CYP450 2D6 inhibitorNon-inhibitor0.9096
CYP450 2C19 inhibitorNon-inhibitor0.8621
CYP450 3A4 inhibitorNon-inhibitor0.9505
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8693
Ames testNon AMES toxic0.8672
CarcinogenicityNon-carcinogens0.6424
BiodegradationReady biodegradable0.6099
Rat acute toxicity2.3608 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7233
hERG inhibition (predictor II)Non-inhibitor0.7886
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-MSsplash10-006y-9200000000-a7c816f083b1a3e1e60a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01oy-9600000000-5b8cda7e44d5ff49d644
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-f8451b59b58c241e3879
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-40fe31fc81f151c303c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-3900000000-f3961ee216a14ac592f6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-971d720ed63f5892360b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9100000000-372c0333a8f6c724418b
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]-131.5213
predicted
DeepCCS 1.0 (2019)
[M+H]+134.19394
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.4802
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52