Metabolite N-desthienylethyl-rotigotine
- Name
- N-desthienylethyl-rotigotine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 205.2961
Monoisotopic: 205.146664235 - Chemical Formula
- C13H19NO
- InChI Key
- VCYPZWCFSAHTQT-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H19NO/c1-2-8-14-11-6-7-12-10(9-11)4-3-5-13(12)15/h3-5,11,14-15H,2,6-9H2,1H3
- IUPAC Name
- 6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
- SMILES
- CCCNC1CCC2=C(C1)C=CC=C2O
- Reactions
- Rotigotine N-desthienylethyl-rotigotine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.9855148 predictedDarkChem Lite v0.1.0 [M-H]- 159.3039148 predictedDarkChem Lite v0.1.0 [M-H]- 142.90239 predictedDeepCCS 1.0 (2019) [M+H]+ 160.4150148 predictedDarkChem Lite v0.1.0 [M+H]+ 160.8554148 predictedDarkChem Lite v0.1.0 [M+H]+ 146.72972 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.6116148 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.1962148 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.98744 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060843
- ChemSpider
- 8551119
- BindingDB
- 50054070
- ChEBI
- 173577
- ChEMBL
- CHEMBL334472
- Predicted Properties
Property Value Source Water Solubility 0.492 mg/mL ALOGPS logP 2.37 ALOGPS logP 2.19 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 10.01 Chemaxon pKa (Strongest Basic) 10.8 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 32.26 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 62.9 m3·mol-1 Chemaxon Polarizability 24.73 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon