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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0490000000-9bd74e9b8f19ff9e8a41
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0090000000-f6ec8af196e4ac93bbef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-1590000000-f342b6c11f7cc36b2336
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-6910000000-8655d6589f0fccd8fe41
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0920000000-42f2f12cb3a4736345d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-4900000000-1fd45396c9a203c399ba
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.23433
predicted
DeepCCS 1.0 (2019)
[M+H]+169.59233
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.68547
predicted
DeepCCS 1.0 (2019)
ChemSpider
10669741
Predicted Properties
PropertyValueSource
Water Solubility0.00186 mg/mLALOGPS
logP4.18ALOGPS
logP3.86Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)17.15Chemaxon
pKa (Strongest Basic)9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity94.56 m3·mol-1Chemaxon
Polarizability35.45 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon