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Popular Name: 4-methyl-2-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]phenol 4-methyl-2-[(1R)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 7.18 -48.87 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.75 6.17 -12.9 2 5 0 62 282.347 4 ↓

Analogs

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Popular Name: 4-methyl-2-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]phenol 4-methyl-2-[(1S)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 7.2 -50.89 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.75 6.07 -13.37 2 5 0 62 282.347 4 ↓

Analogs

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Popular Name: (1S)-N-[(2,5-difluorophenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1S)-N-[(2,5-difluorophenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 9.01 -49.41 2 4 1 47 289.309 4 ↓
Mid Mid (pH 6-8) 2.64 7.74 -14.78 1 4 0 42 288.301 4 ↓

Analogs

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Popular Name: (1R)-N-[(2,5-difluorophenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1R)-N-[(2,5-difluorophenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 9.01 -48.01 2 4 1 47 289.309 4 ↓
Mid Mid (pH 6-8) 2.64 7.85 -15.37 1 4 0 42 288.301 4 ↓

Analogs

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Popular Name: 2-[[[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]methyl]phenol 2-[[[(1S)-1-([1,2,4]triazolo[4,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 6.15 -47.95 3 5 1 67 269.328 4 ↓
Hi High (pH 8-9.5) 2.33 4.82 -16.59 2 5 0 62 268.32 4 ↓

Analogs

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Popular Name: 2-[[[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]methyl]phenol 2-[[[(1R)-1-([1,2,4]triazolo[4,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 6.14 -46.85 3 5 1 67 269.328 4 ↓
Hi High (pH 8-9.5) 2.33 4.93 -17.18 2 5 0 62 268.32 4 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(4-bromophenyl)-N-[(1S)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 10.16 -48.93 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 3.76 9.25 -14.07 1 4 0 42 345.244 4 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(4-bromophenyl)-N-[(1S)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 9.93 -48.87 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 3.76 9.34 -13.17 1 4 0 42 345.244 4 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(4-bromophenyl)-N-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 9.94 -49.08 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 3.76 9.01 -12.46 1 4 0 42 345.244 4 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(4-bromophenyl)-N-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 10.16 -48.98 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 3.76 9.13 -14.2 1 4 0 42 345.244 4 ↓

Analogs

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Popular Name: (1S)-1-(4-chlorophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(4-chlorophenyl)-N-[(1S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 10.06 -48.72 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.63 9.15 -14.12 1 4 0 42 300.793 4 ↓

Analogs

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Popular Name: (1R)-1-(4-chlorophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(4-chlorophenyl)-N-[(1S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 9.83 -48.75 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.63 9.23 -13.22 1 4 0 42 300.793 4 ↓

Analogs

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Popular Name: (1S)-1-(4-chlorophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(4-chlorophenyl)-N-[(1R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 9.84 -48.97 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.63 8.9 -12.53 1 4 0 42 300.793 4 ↓

Analogs

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Popular Name: (1R)-1-(4-chlorophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(4-chlorophenyl)-N-[(1R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 10.06 -48.79 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.63 9.02 -14.23 1 4 0 42 300.793 4 ↓

Analogs

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Popular Name: (1S)-1-(3-chlorophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(3-chlorophenyl)-N-[(1S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.60 10.05 -47.36 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.60 9.14 -13.22 1 4 0 42 300.793 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chlorophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(3-chlorophenyl)-N-[(1S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.60 9.82 -49.36 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.60 9.22 -12.01 1 4 0 42 300.793 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chlorophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(3-chlorophenyl)-N-[(1R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.60 9.83 -49.55 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.60 8.89 -11.61 1 4 0 42 300.793 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chlorophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(3-chlorophenyl)-N-[(1R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.60 10.05 -47.43 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.60 9.01 -13.4 1 4 0 42 300.793 4 ↓

Analogs

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Popular Name: 4-[[[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]methyl]benzene-1,3-diol 4-[[[(1S)-1-([1,2,4]triazolo[4,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 3.28 -51.88 4 6 1 87 285.327 4 ↓
Hi High (pH 8-9.5) 1.83 1.96 -18.01 3 6 0 83 284.319 4 ↓

Analogs

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Popular Name: 4-[[[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]methyl]benzene-1,3-diol 4-[[[(1R)-1-([1,2,4]triazolo[4,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 3.27 -50.73 4 6 1 87 285.327 4 ↓
Hi High (pH 8-9.5) 1.83 2.07 -18.74 3 6 0 83 284.319 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-[[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]ethyl]phenol 4-[(1S)-1-[[(1S)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 6.68 -48.14 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.47 5.78 -15.61 2 5 0 62 282.347 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-[[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]ethyl]phenol 4-[(1R)-1-[[(1S)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 6.45 -48.7 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.47 5.86 -14.74 2 5 0 62 282.347 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-[[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]ethyl]phenol 4-[(1S)-1-[[(1R)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 6.46 -48.64 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.47 5.53 -14.66 2 5 0 62 282.347 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-[[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]ethyl]phenol 4-[(1R)-1-[[(1R)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 6.67 -48.31 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.47 5.64 -16.09 2 5 0 62 282.347 4 ↓

Analogs

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Popular Name: (1R)-1-(o-tolyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(o-tolyl)-N-[(1S)-1-([1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 9.84 -45.27 2 4 1 47 281.383 4 ↓
Hi High (pH 8-9.5) 3.35 9.36 -13.02 1 4 0 42 280.375 4 ↓

Analogs

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Popular Name: (1S)-1-(o-tolyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(o-tolyl)-N-[(1S)-1-([1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 10.1 -44.4 2 4 1 47 281.383 4 ↓
Hi High (pH 8-9.5) 3.35 9.14 -14.18 1 4 0 42 280.375 4 ↓

Analogs

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Popular Name: (1R)-1-(o-tolyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(o-tolyl)-N-[(1R)-1-([1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 10.06 -44.37 2 4 1 47 281.383 4 ↓
Hi High (pH 8-9.5) 3.35 9.13 -14.09 1 4 0 42 280.375 4 ↓

Analogs

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Popular Name: (1S)-1-(o-tolyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(o-tolyl)-N-[(1R)-1-([1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 9.89 -45.2 2 4 1 47 281.383 4 ↓
Hi High (pH 8-9.5) 3.35 8.91 -12.3 1 4 0 42 280.375 4 ↓

Analogs

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Popular Name: (1R)-1-(p-tolyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(p-tolyl)-N-[(1S)-1-([1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 9.98 -45.12 2 4 1 47 281.383 4 ↓
Hi High (pH 8-9.5) 3.40 9.4 -13.27 1 4 0 42 280.375 4 ↓

Analogs

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Popular Name: (1S)-1-(p-tolyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(p-tolyl)-N-[(1S)-1-([1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 10.21 -44.36 2 4 1 47 281.383 4 ↓
Hi High (pH 8-9.5) 3.40 9.29 -13.9 1 4 0 42 280.375 4 ↓

Analogs

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Popular Name: (1R)-1-(p-tolyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(p-tolyl)-N-[(1R)-1-([1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 10.21 -44.38 2 4 1 47 281.383 4 ↓
Hi High (pH 8-9.5) 3.40 9.18 -13.99 1 4 0 42 280.375 4 ↓

Analogs

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Popular Name: (1S)-1-(p-tolyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(p-tolyl)-N-[(1R)-1-([1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 9.99 -45.27 2 4 1 47 281.383 4 ↓
Hi High (pH 8-9.5) 3.40 9.06 -12.53 1 4 0 42 280.375 4 ↓

Analogs

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Popular Name: (1S)-1-(2-fluorophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2-fluorophenyl)-N-[(1S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 9.69 -43.2 2 4 1 47 285.346 4 ↓
Hi High (pH 8-9.5) 3.06 8.71 -12.93 1 4 0 42 284.338 4 ↓

Analogs

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Popular Name: (1R)-1-(2-fluorophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2-fluorophenyl)-N-[(1S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 9.42 -48.03 2 4 1 47 285.346 4 ↓
Hi High (pH 8-9.5) 3.06 8.94 -11.89 1 4 0 42 284.338 4 ↓

Analogs

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Popular Name: (1S)-1-(2-fluorophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2-fluorophenyl)-N-[(1R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 9.46 -47.88 2 4 1 47 285.346 4 ↓
Hi High (pH 8-9.5) 3.06 8.43 -11.93 1 4 0 42 284.338 4 ↓

Analogs

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Popular Name: (1R)-1-(2-fluorophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2-fluorophenyl)-N-[(1R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 9.65 -43.2 2 4 1 47 285.346 4 ↓
Hi High (pH 8-9.5) 3.06 8.72 -12.8 1 4 0 42 284.338 4 ↓

Analogs

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Popular Name: (1S)-1-(2-bromophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2-bromophenyl)-N-[(1S)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 10.07 -42.2 2 4 1 47 346.252 4 ↓
Mid Mid (pH 6-8) 3.71 9.11 -12.61 1 4 0 42 345.244 4 ↓

Analogs

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Popular Name: (1R)-1-(2-bromophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2-bromophenyl)-N-[(1S)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 9.85 -46.68 2 4 1 47 346.252 4 ↓
Mid Mid (pH 6-8) 3.71 9.36 -11.45 1 4 0 42 345.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-bromophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2-bromophenyl)-N-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 9.85 -46.64 2 4 1 47 346.252 4 ↓
Mid Mid (pH 6-8) 3.71 8.9 -11.43 1 4 0 42 345.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-bromophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2-bromophenyl)-N-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 10.06 -42.19 2 4 1 47 346.252 4 ↓
Mid Mid (pH 6-8) 3.71 9.15 -12.43 1 4 0 42 345.244 4 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(3-bromophenyl)-N-[(1S)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.73 10.15 -47.46 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 3.73 9.24 -13.05 1 4 0 42 345.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(3-bromophenyl)-N-[(1S)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.73 9.92 -49.52 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 3.73 9.33 -11.92 1 4 0 42 345.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(3-bromophenyl)-N-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.73 9.93 -49.66 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 3.73 9 -11.51 1 4 0 42 345.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(3-bromophenyl)-N-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.73 10.15 -47.52 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 3.73 9.12 -13.27 1 4 0 42 345.244 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]methyl]phenol 4-chloro-2-[[[(1S)-1-([1,2,4]tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 6.65 -50.19 3 5 1 67 303.773 4 ↓
Hi High (pH 8-9.5) 2.98 5.34 -16.21 2 5 0 62 302.765 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]methyl]phenol 4-chloro-2-[[[(1R)-1-([1,2,4]tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 6.64 -49.78 3 5 1 67 303.773 4 ↓
Hi High (pH 8-9.5) 2.98 5.44 -16.91 2 5 0 62 302.765 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-[[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]ethyl]phenol 3-[(1S)-1-[[(1S)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 6.67 -47.41 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.44 5.77 -14.95 2 5 0 62 282.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-[[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]ethyl]phenol 3-[(1R)-1-[[(1S)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 6.45 -49.25 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.44 5.85 -13.74 2 5 0 62 282.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-[[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]ethyl]phenol 3-[(1S)-1-[[(1R)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 6.45 -48.9 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.44 5.52 -13.98 2 5 0 62 282.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-[[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]ethyl]phenol 3-[(1R)-1-[[(1R)-1-([1,2,4]triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 6.67 -47.46 3 5 1 67 283.355 4 ↓
Hi High (pH 8-9.5) 2.44 5.64 -15.4 2 5 0 62 282.347 4 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 19439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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