Metabolite 1-hydroxytacrine
- Name
- 1-hydroxytacrine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JFN3Z63E2C
- CAS number
- Not Available
- Weight
- Average: 214.2631
Monoisotopic: 214.11061308 - Chemical Formula
- C13H14N2O
- InChI Key
- HLVVITIHAZBPKB-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)
- IUPAC Name
- 9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol
- SMILES
- OC1CCCC2=C1C(=N)C1=CC=CC=C1N2
- Reactions
- Tacrine 1-hydroxytacrine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.6594655 predictedDarkChem Lite v0.1.0 [M-H]- 152.7351655 predictedDarkChem Lite v0.1.0 [M-H]- 148.28748 predictedDeepCCS 1.0 (2019) [M+H]+ 152.5758655 predictedDarkChem Lite v0.1.0 [M+H]+ 152.5660655 predictedDarkChem Lite v0.1.0 [M+H]+ 150.64548 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.7618655 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.7105655 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.45811 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0042058
- ChemSpider
- 3528
- BindingDB
- 9347
- ChEBI
- 91990
- ChEMBL
- CHEMBL51934
- Predicted Properties
Property Value Source Water Solubility 0.271 mg/mL ALOGPS logP 1.46 ALOGPS logP 1.18 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 14.44 Chemaxon pKa (Strongest Basic) 9.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 56.11 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 76.51 m3·mol-1 Chemaxon Polarizability 23.42 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon