Metabolite N-Desmethylhydroxyterbinafine
- Name
- N-Desmethylhydroxyterbinafine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 293.4027
Monoisotopic: 293.177964363 - Chemical Formula
- C20H23NO
- InChI Key
- CKGLMMKXUSSSAA-XVNBXDOJSA-N
- InChI
- InChI=1S/C20H23NO/c1-20(2,16-22)13-6-3-7-14-21-15-18-11-8-10-17-9-4-5-12-19(17)18/h3-5,7-12,21-22H,14-16H2,1-2H3/b7-3+
- IUPAC Name
- (5E)-2,2-dimethyl-7-{[(naphthalen-1-yl)methyl]amino}hept-5-en-3-yn-1-ol
- SMILES
- CC(C)(CO)C#C\C=C\CNCC1=CC=CC2=CC=CC=C12
- Reactions
- Terbinafine Hydroxyterbinafine
- Hydroxyterbinafine Carboxyterbinafine
- Hydroxyterbinafine N-Desmethylhydroxyterbinafine
- Terbinafine N-Desmethylterbinafine
- N-Desmethylterbinafine N-Desmethylhydroxyterbinafine
- N-Desmethylterbinafine N-Desmethylterbinafine dihydrodiol derivative (1)
- N-Desmethylterbinafine N-Desmethylterbinafine dihydrodiol derivative (2)
- Terbinafine Hydroxyterbinafine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.23433 predictedDeepCCS 1.0 (2019) [M+H]+ 169.59233 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.68547 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10669741
- Predicted Properties
Property Value Source Water Solubility 0.00186 mg/mL ALOGPS logP 4.18 ALOGPS logP 3.86 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 17.15 Chemaxon pKa (Strongest Basic) 9 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 7 Chemaxon Refractivity 94.56 m3·mol-1 Chemaxon Polarizability 35.45 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