Identification
- Generic Name
- S-azabisabolene
- DrugBank Accession Number
- DB02099
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-azabisabolene (DB02099)
- Weight
- Average: 208.3629
Monoisotopic: 208.206524837 - Chemical Formula
- C14H26N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 / Organic cations
- Substituents
- Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organic cation / 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
- GGPFTSMJRHEOJG-AWEZNQCLSA-O
- InChI
- InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1
- IUPAC Name
- (R,1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium
- SMILES
- C[N@H+](CCC=C(C)C)[C@@H]1CCC(C)=CC1
References
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 0.00228 mg/mL ALOGPS logP 0.38 ALOGPS logP 3.52 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 10.62 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 4.44 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 81.29 m3·mol-1 Chemaxon Polarizability 27.33 Å3 Chemaxon Number of Rings 1 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 + 0.9445 Blood Brain Barrier + 0.8725 Caco-2 permeable + 0.6366 P-glycoprotein substrate Substrate 0.5863 P-glycoprotein inhibitor I Non-inhibitor 0.7529 P-glycoprotein inhibitor II Inhibitor 0.5111 Renal organic cation transporter Non-inhibitor 0.5326 CYP450 2C9 substrate Non-substrate 0.8478 CYP450 2D6 substrate Substrate 0.5218 CYP450 3A4 substrate Substrate 0.5417 CYP450 1A2 substrate Non-inhibitor 0.7178 CYP450 2C9 inhibitor Non-inhibitor 0.9037 CYP450 2D6 inhibitor Non-inhibitor 0.8352 CYP450 2C19 inhibitor Non-inhibitor 0.9001 CYP450 3A4 inhibitor Non-inhibitor 0.98 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.964 Ames test Non AMES toxic 0.7147 Carcinogenicity Non-carcinogens 0.7972 Biodegradation Ready biodegradable 0.8357 Rat acute toxicity 2.4560 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5614 hERG inhibition (predictor II) Non-inhibitor 0.5976
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000f-5900000000-1e2cb1bb12901b777f2c 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]- 151.56418 predictedDeepCCS 1.0 (2019) [M+H]+ 153.95973 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.87227 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52