Metabolite Terbinafine dihydrodiol derivative (2)
- Name
- Terbinafine dihydrodiol derivative (2)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 323.4287
Monoisotopic: 323.188529049 - Chemical Formula
- C21H25NO2
- InChI Key
- OZUIZHMLRLTKOH-FNORWQNLSA-N
- InChI
- InChI=1S/C21H25NO2/c1-21(2,3)13-6-5-7-14-22(4)15-16-9-8-10-18-17(16)11-12-19(23)20(18)24/h5,7-12,23-24H,14-15H2,1-4H3/b7-5+
- IUPAC Name
- 5-({[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)amino}methyl)naphthalene-1,2-diol
- SMILES
- CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=C(O)C(O)=CC=C12
- Reactions
- Terbinafine Terbinafine dihydrodiol derivative (2)
- Terbinafine dihydrodiol derivative (2) N-Desmethylterbinafine dihydrodiol derivative (2)
- Terbinafine Terbinafine dihydrodiol derivative (2)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.51637 predictedDeepCCS 1.0 (2019) [M+H]+ 175.87437 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.49084 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0055 mg/mL ALOGPS logP 4.68 ALOGPS logP 4.4 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.28 Chemaxon pKa (Strongest Basic) 8.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 43.7 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 102.04 m3·mol-1 Chemaxon Polarizability 37.7 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon