Metabolite Reduced haloperidol

Name
Reduced haloperidol
Description
Not Available
Structure
Synonyms
Not Available
UNII
D9M1Q7KW8U
CAS number
Not Available
Weight
Average: 377.88
Monoisotopic: 377.155784961
Chemical Formula
C21H25ClFNO2
InChI Key
WNZBBTJFOIOEMP-UHFFFAOYSA-N
InChI
InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2
IUPAC Name
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
SMILES
OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-076r-4955000000-d4605ccb0a63e273e150
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-10f5dc87e1dfad56cf77
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0009000000-d8938a06258d35e9dfef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0109000000-39115dd7155b95606a82
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-6139000000-c96e3d1d3ee9a31b12cd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f92-1903000000-5bbe5fd95bf3ac7a8ffb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9012000000-e5e7d66995e1d7f9fad0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.7147125
predicted
DarkChem Lite v0.1.0
[M-H]-186.75635
predicted
DeepCCS 1.0 (2019)
[M+H]+196.4897125
predicted
DarkChem Lite v0.1.0
[M+H]+189.17033
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.8128125
predicted
DarkChem Lite v0.1.0
[M+Na]+197.23274
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060903
ChemSpider
106539
BindingDB
50064946
ChEBI
177583
ChEMBL
CHEMBL1036
Predicted Properties
PropertyValueSource
Water Solubility0.0131 mg/mLALOGPS
logP3.52ALOGPS
logP3.57Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.84Chemaxon
pKa (Strongest Basic)8.66Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area43.7 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity103.32 m3·mol-1Chemaxon
Polarizability39.44 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon