Metabolite 4- Hydroxytacrine

Name
4- Hydroxytacrine
Description
Not Available
Structure
Synonyms
Not Available
UNII
6FP9C7ZG3K
CAS number
Not Available
Weight
Average: 214.268
Monoisotopic: 214.110613079
Chemical Formula
C13H14N2O
InChI Key
BISIFJGUTDFVFR-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-2,4,6,11,16H,3,5,7H2,(H2,14,15)
IUPAC Name
9-amino-1,2,3,4-tetrahydroacridin-4-ol
SMILES
[H]N([H])C1=C2C(=NC3=C1C([H])=C([H])C([H])=C3[H])C([H])(O)C([H])([H])C([H])([H])C2([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0940000000-5848e1338a290fe11c04
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-0890000000-3ae62c5d2851d7dee4ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0930000000-03463b6a612752f56540
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-0960000000-b47f8ad8d107acc0fd2a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007k-1900000000-9cb32b9336efbdcf1e58
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-55a1236d8c2a5ee54ee0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.00484
predicted
DeepCCS 1.0 (2019)
[M+H]+157.08852
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.00104
predicted
DeepCCS 1.0 (2019)
ChemSpider
156536
BindingDB
50052410
ChEMBL
CHEMBL319451
Predicted Properties
PropertyValueSource
Water Solubility0.867 mg/mLALOGPS
logP1.92ALOGPS
logP1.76Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.84Chemaxon
pKa (Strongest Basic)8.16Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area59.14 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity63.23 m3·mol-1Chemaxon
Polarizability23.51 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon