Metabolite 2-Hydroxytacrine

Name
2-Hydroxytacrine
Description
Not Available
Structure
Synonyms
Not Available
UNII
MN46M3RB6G
CAS number
Not Available
Weight
Average: 214.268
Monoisotopic: 214.110613079
Chemical Formula
C13H14N2O
InChI Key
PYCYYSWVRAEADT-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-4,8,16H,5-7H2,(H2,14,15)
IUPAC Name
9-amino-1,2,3,4-tetrahydroacridin-2-ol
SMILES
[H]N([H])C1=C2C(=NC3=C1C([H])=C([H])C([H])=C3[H])C([H])([H])C([H])([H])C([H])(O)C2([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-46c8358b5f716ec78253
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-c2a2b50f5b060cdda1e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0930000000-2c5269a7ae1357ed52d5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0390000000-e313b3c5c784f185324b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-3a2508ddda1290eb178b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00sl-0900000000-af17a82f93d7f1cc0528
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.66754
predicted
DeepCCS 1.0 (2019)
[M+H]+158.56294
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.02333
predicted
DeepCCS 1.0 (2019)
ChemSpider
156535
BindingDB
50052411
ChEMBL
CHEMBL318026
Predicted Properties
PropertyValueSource
Water Solubility0.841 mg/mLALOGPS
logP2.1ALOGPS
logP1.24Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.11Chemaxon
pKa (Strongest Basic)8.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area59.14 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity63.41 m3·mol-1Chemaxon
Polarizability23.66 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon