Metabolite 3-Hydroxypromazine

Name
3-Hydroxypromazine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 300.418
Monoisotopic: 300.129633962
Chemical Formula
C17H20N2OS
InChI Key
FCWHSDRYYOAXGG-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2OS/c1-18(2)10-5-11-19-14-6-3-4-7-16(14)21-17-12-13(20)8-9-15(17)19/h3-4,6-9,12,20H,5,10-11H2,1-2H3
IUPAC Name
10-[3-(dimethylamino)propyl]-10H-phenothiazin-3-ol
SMILES
CN(C)CCCN1C2=CC=CC=C2SC2=CC(O)=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-8190000000-36f24da5809218c3e84a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-4059000000-a7ccd30f61380f6f4aca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-a1a8d9cf5d1e90a935e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-9020000000-dce64b9011cfe03d3a40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-bdf863bdd881ccbab5cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-9320000000-ca9c9772ae2ef3f012c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0590000000-54f575b6281f93a456dc
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.3949049
predicted
DarkChem Lite v0.1.0
[M-H]-159.97017
predicted
DeepCCS 1.0 (2019)
[M+H]+183.3740049
predicted
DarkChem Lite v0.1.0
[M+H]+162.32817
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.5326049
predicted
DarkChem Lite v0.1.0
[M+Na]+168.42133
predicted
DeepCCS 1.0 (2019)
ChemSpider
60891
ChEMBL
CHEMBL3544858
ZINC
ZINC000001847587
Predicted Properties
PropertyValueSource
Water Solubility0.111 mg/mLALOGPS
logP4.08ALOGPS
logP3.32Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.16Chemaxon
pKa (Strongest Basic)9.15Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.71 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity90.93 m3·mol-1Chemaxon
Polarizability33.84 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon