Metabolite [18F]AV-160 (desmethyl-[18F]AV-45)

Name
[18F]AV-160 (desmethyl-[18F]AV-45)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 345.405
Monoisotopic: 345.171805276
Chemical Formula
C19H23FN2O3
InChI Key
HWDCMGOFOLKQBU-YHRRMKGCSA-N
InChI
InChI=1S/C19H23FN2O3/c20-9-10-23-11-12-24-13-14-25-19-8-5-17(15-22-19)2-1-16-3-6-18(21)7-4-16/h1-8,15H,9-14,21H2/b2-1+/i20-1
IUPAC Name
4-[(E)-2-[6-(2-{2-[2-(¹⁸F)fluoroethoxy]ethoxy}ethoxy)pyridin-3-yl]ethenyl]aniline
SMILES
[H]\C(=C(\[H])C1=CN=C(OCCOCCOCC[18F])C=C1)C1=CC=C(N)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1029000000-d04de1808b4bbb410ab0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-6090000000-f49a13bc857be08b9865
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-4091000000-fed1fcf8fd56904a5eef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1190000000-aabf75651a1706549f53
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0g4i-0920000000-2eec6404aabf4e72fa94
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3690000000-953de91110be1832b4b1
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0337 mg/mLALOGPS
logP2.62ALOGPS
logP2.81Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)4.06Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.6 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity97.52 m3·mol-1Chemaxon
Polarizability38.82 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon