Metabolite demonomethylchlorpromazine
- Name
- demonomethylchlorpromazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- O1G7LW1I5H
- CAS number
- Not Available
- Weight
- Average: 304.838
Monoisotopic: 304.080096951 - Chemical Formula
- C16H17ClN2S
- InChI Key
- YHFXGBOUSIKGMZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3
- IUPAC Name
- [3-(2-chloro-10H-phenothiazin-10-yl)propyl](methyl)amine
- SMILES
- CNCCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2
- Reactions
- Chlorpromazine demonomethylchlorpromazine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.2618235 predictedDarkChem Lite v0.1.0 [M-H]- 164.98515 predictedDeepCCS 1.0 (2019) [M+H]+ 172.5514235 predictedDarkChem Lite v0.1.0 [M+H]+ 167.34315 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.4859235 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.43633 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061135
- ChemSpider
- 56605
- BindingDB
- 50408489
- ChEBI
- 125597
- ChEMBL
- CHEMBL825
- ZINC
- ZINC000001849666
- Predicted Properties
Property Value Source Water Solubility 0.00511 mg/mL ALOGPS logP 4.27 ALOGPS logP 4.15 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 15.27 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.46 m3·mol-1 Chemaxon Polarizability 32.71 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon