Metabolite 4-hydroxyatomoxetine

Name
4-hydroxyatomoxetine
Description
Not Available
Structure
Synonyms
Not Available
UNII
6T2XYC0A9R
CAS number
Not Available
Weight
Average: 271.3541
Monoisotopic: 271.157228921
Chemical Formula
C17H21NO2
InChI Key
PPXQPRLGNSJNJM-QGZVFWFLSA-N
InChI
InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1
IUPAC Name
3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
SMILES
CNCC[C@@H](OC1=CC=C(O)C=C1C)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9530000000-c91182dc695179fddf87
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8920000000-a0c9ad427fc5b222fd84
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0910000000-96261b63ba59fa865cf7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i0-3900000000-c4cd17751c99200fc246
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-2900000000-7c943967f1d3d7c66814
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-3900000000-dad7ddb99a8186ffd976
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-5900000000-653974b989c3de12cc42
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.4582089
predicted
DarkChem Lite v0.1.0
[M-H]-178.0239089
predicted
DarkChem Lite v0.1.0
[M-H]-164.87889
predicted
DeepCCS 1.0 (2019)
[M+H]+177.3630089
predicted
DarkChem Lite v0.1.0
[M+H]+178.8313089
predicted
DarkChem Lite v0.1.0
[M+H]+167.2369
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.3171089
predicted
DarkChem Lite v0.1.0
[M+Na]+177.9203089
predicted
DarkChem Lite v0.1.0
[M+Na]+173.33005
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060766
ChemSpider
7992660
BindingDB
50150055
ChEBI
169767
ChEMBL
CHEMBL361467
ZINC
ZINC000001553549
Predicted Properties
PropertyValueSource
Water Solubility0.0321 mg/mLALOGPS
logP3.23ALOGPS
logP3.03Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.24Chemaxon
pKa (Strongest Basic)9.6Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.49 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity81.42 m3·mol-1Chemaxon
Polarizability30.83 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon