Metabolite Prochlorperazine 7-hydroxide

Name
Prochlorperazine 7-hydroxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
0786QQC55N
CAS number
Not Available
Weight
Average: 389.94
Monoisotopic: 389.1328613
Chemical Formula
C20H24ClN3OS
InChI Key
BRUHMTGXYBUCRP-UHFFFAOYSA-N
InChI
InChI=1S/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3
IUPAC Name
8-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-3-ol
SMILES
CN1CCN(CCCN2C3=CC=C(O)C=C3SC3=C2C=C(Cl)C=C3)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0049000000-f32326359f60bffbc11e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-58cc55091663bee54e37
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1849000000-6dc57625a0436c45d2c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-88022d32a7d850c857d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-7967000000-72399d950912b80fba40
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9037000000-4b1b02b14b719a22177d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.57454
predicted
DeepCCS 1.0 (2019)
[M+H]+189.94011
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.99568
predicted
DeepCCS 1.0 (2019)
ChemSpider
10579892
ChEMBL
CHEMBL3544844
ZINC
ZINC000022061104
Predicted Properties
PropertyValueSource
Water Solubility0.0593 mg/mLALOGPS
logP4.26ALOGPS
logP4.08Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.11Chemaxon
pKa (Strongest Basic)7.98Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.95 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity111.79 m3·mol-1Chemaxon
Polarizability42.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon