Metabolite Desmethylazelastine

Name
Desmethylazelastine
Description
Not Available
Structure
Synonyms
Not Available
UNII
8W9SOB28Q4
CAS number
Not Available
Weight
Average: 367.872
Monoisotopic: 367.145140048
Chemical Formula
C21H22ClN3O
InChI Key
WRYCMIFVXDQIKN-UHFFFAOYSA-N
InChI
InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2
IUPAC Name
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one
SMILES
ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9352000000-9747b61b1bcac506ff80
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-bfb676695eb9f9c1cb92
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1039000000-2f0f9729998a216b3fcb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-10ea6224ab76c7260517
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1289000000-8ddaf828a421adec1d3f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066v-9266000000-161e79087c1df8bdcaa4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9120000000-a07464af2de3020c41ec
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.9930562
predicted
DarkChem Lite v0.1.0
[M-H]-185.95572
predicted
DeepCCS 1.0 (2019)
[M+H]+191.9862562
predicted
DarkChem Lite v0.1.0
[M+H]+188.47986
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.0624562
predicted
DarkChem Lite v0.1.0
[M+Na]+196.25851
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060534
ChemSpider
142721
BindingDB
50420234
ChEMBL
CHEMBL2074921
Predicted Properties
PropertyValueSource
Water Solubility0.0104 mg/mLALOGPS
logP3.25ALOGPS
logP3.66Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)10.37Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area44.7 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity105.22 m3·mol-1Chemaxon
Polarizability39.6 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon