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Table 7 Summary of MetFrag2.2 results for terbutylazine and four isobars

From: MetFrag relaunched: incorporating strategies beyond in silico fragmentation

Name Terbutylazine Propazine Secbutylazine Triethazine nButylazinea
CSID 20848 4768 22172 15157 4954587
 
\(S_{C_{{\mathrm{Frag}}}}\) 0.958 0.765 0.997 0.653 1.0
#Peaks explained 11/15 10/15 12/15 8/15 12/15
\(S_{C_{{\mathrm{CSRefs}}}}\) 286 204 56 45 4
ChemAxon log P 1.65 2.75 2.28 1.11 2.31
\(S_{C_{{\mathrm{RT}}}}\) log P 0.159 0.256 0.223 0.103 0.225
ChemAxon log D 1.63 2.75 2.19 0.97 2.23
\(S_{C_{{\mathrm{RT}}}}\) log D 0.249 0.247 0.266 0.192 0.266
Suspect hit 1 1 1 1 0
Substructure hits 2 0 2 1 2
Matches NC(C)(C)C NC(C)CC N[CH\(_{2}\)][CH\(_{3}\)] NCCCC
  N[CH\(_{2}\)][CH\(_{3}\)]   N[CH\(_{2}\)][CH\(_{3}\)]   N[CH\(_{2}\)][CH\(_{3}\)]
\(S_{C_{{\mathrm{Final}}}}\) (log P) 4.22 3.43 3.69 2.53 2.52
\(S_{C_{{\mathrm{Final}}}}\) (log D) 4.56 3.41 3.85 2.87 2.68
Comment Correct substance No longer in use Can co-elute with 20848   
  1. The predicted log P and log D from the retention time was 3.17 and 2.18 using a training set of 810 substances calculated externally with ChemAxon and added to MetFrag2.2 via the UserLogP option. Included substructure SMARTS were N[CH\(_{2}\)][CH\(_{3}\)], NCCCC, NC(C)CC, NC(C)(C)C
  2. \(^\mathrm{a}\)Name synonym assigned for space reasons. The values in italics indicates the best result per category. Structures overlaid with the included substructure were generated with AMBIT [57]. See text for details and weights