(4R)-7-Aza-7,8-dihydrolimonene
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Identification
- Generic Name
- (4R)-7-Aza-7,8-dihydrolimonene
- DrugBank Accession Number
- DB01802
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 139.238
Monoisotopic: 139.136099549 - Chemical Formula
- C9H17N
- Synonyms
- Not Available
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
- 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 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
- External Links
- PubChem Compound
- 447259
- PubChem Substance
- 46506180
- ChemSpider
- 394405
- ZINC
- ZINC000005964439
- PDBe Ligand
- 7A8
- PDB Entries
- 1n22
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 74.4 mg/mL ALOGPS logP 2.09 ALOGPS logP 1.87 Chemaxon logS -0.27 ALOGPS pKa (Strongest Basic) 10.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 3.24 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 46.4 m3·mol-1 Chemaxon Polarizability 17.7 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.983 Blood Brain Barrier + 0.8789 Caco-2 permeable + 0.6884 P-glycoprotein substrate Non-substrate 0.5764 P-glycoprotein inhibitor I Non-inhibitor 0.5889 P-glycoprotein inhibitor II Non-inhibitor 0.8179 Renal organic cation transporter Non-inhibitor 0.5768 CYP450 2C9 substrate Non-substrate 0.815 CYP450 2D6 substrate Non-substrate 0.6569 CYP450 3A4 substrate Substrate 0.5899 CYP450 1A2 substrate Non-inhibitor 0.6429 CYP450 2C9 inhibitor Non-inhibitor 0.9075 CYP450 2D6 inhibitor Non-inhibitor 0.9096 CYP450 2C19 inhibitor Non-inhibitor 0.8621 CYP450 3A4 inhibitor Non-inhibitor 0.9505 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8693 Ames test Non AMES toxic 0.8672 Carcinogenicity Non-carcinogens 0.6424 Biodegradation Ready biodegradable 0.6099 Rat acute toxicity 2.3608 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7233 hERG inhibition (predictor II) Non-inhibitor 0.7886
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006y-9200000000-a7c816f083b1a3e1e60a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01oy-9600000000-5b8cda7e44d5ff49d644 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-f8451b59b58c241e3879 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9100000000-40fe31fc81f151c303c2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-3900000000-f3961ee216a14ac592f6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-9000000000-971d720ed63f5892360b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9100000000-372c0333a8f6c724418b 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]- 131.5213 predictedDeepCCS 1.0 (2019) [M+H]+ 134.19394 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.4802 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52