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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(2-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(2-pyridyl)a…

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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) 0.84 3.34 -37.6 3 3 1 44 220.34 2 ↓
Mid Mid (pH 6-8) 0.84 5.48 -95.33 4 3 2 45 221.348 2 ↓
Mid Mid (pH 6-8) 0.84 3.55 -99.56 4 3 2 45 221.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(2-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(2-pyridyl)a…

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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) 0.84 2.95 -38.97 3 3 1 44 220.34 2 ↓
Mid Mid (pH 6-8) 0.84 4.9 -94.22 4 3 2 45 221.348 2 ↓
Mid Mid (pH 6-8) 0.84 3.4 -99.62 4 3 2 45 221.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(2-pyridyl)azepan-3-amine (2R,3S)-1-methyl-2-(2-pyridyl)az…

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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) 0.52 3.06 -30.8 3 3 1 44 206.313 1 ↓
Hi High (pH 8-9.5) 0.52 4.77 -27.42 3 3 1 43 206.313 1 ↓
Hi High (pH 8-9.5) 0.52 2.71 -3.51 2 3 0 42 205.305 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-methyl-2-(2-pyridyl)azepan-3-amine (2R,3R)-1-methyl-2-(2-pyridyl)az…

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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) 0.52 2.67 -32.76 3 3 1 44 206.313 1 ↓
Hi High (pH 8-9.5) 0.52 2.12 -3.56 2 3 0 42 205.305 1 ↓
Hi High (pH 8-9.5) 0.52 4.06 -29.8 3 3 1 43 206.313 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-ethyl-2-(2-pyridyl)azepan-3-amine (2R,3S)-1-ethyl-2-(2-pyridyl)aze…

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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) 0.90 3.84 -30.89 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.90 3.48 -3.38 2 3 0 42 219.332 2 ↓
Hi High (pH 8-9.5) 0.90 5.49 -26.29 3 3 1 43 220.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-ethyl-2-(2-pyridyl)azepan-3-amine (2R,3R)-1-ethyl-2-(2-pyridyl)aze…

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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) 0.90 3.39 -32.77 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.90 2.78 -3.58 2 3 0 42 219.332 2 ↓
Hi High (pH 8-9.5) 0.90 4.62 -28.43 3 3 1 43 220.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(2-pyridyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3S)-1-methyl-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) 1.82 5.19 -33.02 2 3 1 33 234.367 3 ↓
Mid Mid (pH 6-8) 1.82 7.33 -90.95 3 3 2 34 235.375 3 ↓
Mid Mid (pH 6-8) 1.82 5.43 -94.41 3 3 2 34 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(2-pyridyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3R)-1-methyl-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) 1.82 4.91 -34.8 2 3 1 33 234.367 3 ↓
Mid Mid (pH 6-8) 1.82 6.9 -89.63 3 3 2 34 235.375 3 ↓
Mid Mid (pH 6-8) 1.82 5.27 -94.45 3 3 2 34 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(2-pyridyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(2-pyridy…

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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) 1.84 6.06 -31.52 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 1.84 6.28 -94.71 3 3 2 34 249.402 4 ↓
Mid Mid (pH 6-8) 1.84 8.19 -90.89 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(2-pyridyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(2-pyridy…

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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) 1.84 5.77 -33.51 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 1.84 7.75 -89.41 3 3 2 34 249.402 4 ↓
Mid Mid (pH 6-8) 1.84 6.12 -94.51 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(2-pyridyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3S)-1-methyl-2-(2-pyridy…

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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) 2.35 6.81 -32.29 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.35 8.94 -92.52 3 3 2 34 263.429 5 ↓
Mid Mid (pH 6-8) 2.35 7.03 -96.3 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(2-pyridyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3R)-1-methyl-2-(2-pyridy…

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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) 2.35 6.4 -34.24 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.35 6.63 -98.06 3 3 2 34 263.429 5 ↓
Mid Mid (pH 6-8) 2.35 8.72 -91.14 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(2-pyridyl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3S)-1-methyl-2-(2-pyridy…

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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) 2.49 6.57 -30.35 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.49 8.71 -89.91 3 3 2 34 263.429 4 ↓
Mid Mid (pH 6-8) 2.49 6.81 -92.98 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(2-pyridyl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3R)-1-methyl-2-(2-pyridy…

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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) 2.49 6.3 -32.09 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.49 6.65 -93.67 3 3 2 34 263.429 4 ↓
Mid Mid (pH 6-8) 2.49 8.27 -88.66 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(2-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-ethyl-2-(2-pyridyl)az…

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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) 1.21 4.11 -37.58 3 3 1 44 234.367 3 ↓
Mid Mid (pH 6-8) 1.21 4.33 -100.5 4 3 2 45 235.375 3 ↓
Mid Mid (pH 6-8) 1.21 6.14 -94.44 4 3 2 45 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(2-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-ethyl-2-(2-pyridyl)az…

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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) 1.21 3.67 -38.87 3 3 1 44 234.367 3 ↓
Mid Mid (pH 6-8) 1.21 5.51 -93.64 4 3 2 45 235.375 3 ↓
Mid Mid (pH 6-8) 1.21 4.11 -100.6 4 3 2 45 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-ethyl-2-(2-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(2-pyridyl)…

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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) 2.19 5.99 -33.07 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 2.19 8.04 -89.88 3 3 2 34 249.402 4 ↓
Mid Mid (pH 6-8) 2.19 6.19 -95.26 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-ethyl-2-(2-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(2-pyridyl)…

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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) 2.19 5.54 -34.21 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 2.19 7.4 -88.9 3 3 2 34 249.402 4 ↓
Mid Mid (pH 6-8) 2.19 5.99 -95.4 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-propyl-2-(2-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-propyl-2-(2-pyridyl)a…

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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) 1.72 4.86 -37.65 3 3 1 44 248.394 4 ↓
Mid Mid (pH 6-8) 1.72 5.08 -101.14 4 3 2 45 249.402 4 ↓
Mid Mid (pH 6-8) 1.72 6.89 -95.58 4 3 2 45 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-propyl-2-(2-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-propyl-2-(2-pyridyl)a…

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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) 1.72 4.41 -38.89 3 3 1 44 248.394 4 ↓
Mid Mid (pH 6-8) 1.72 4.87 -101.27 4 3 2 45 249.402 4 ↓
Mid Mid (pH 6-8) 1.72 6.24 -94.74 4 3 2 45 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3R)-1-propyl-2-(2-pyridyl)azepan-3-yl]methanamine N-methyl-1-[(2R,3R)-1-propyl-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) 2.70 6.75 -33.09 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.70 6.95 -95.91 3 3 2 34 263.429 5 ↓
Mid Mid (pH 6-8) 2.70 8.78 -90.95 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3S)-1-propyl-2-(2-pyridyl)azepan-3-yl]methanamine N-methyl-1-[(2R,3S)-1-propyl-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) 2.70 6.29 -34.19 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.70 8.12 -90.16 3 3 2 34 263.429 5 ↓
Mid Mid (pH 6-8) 2.70 6.74 -96.06 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-isopropyl-2-(2-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-isopropyl-2-(2-pyridy…

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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) 1.51 4.32 -37.57 3 3 1 44 248.394 3 ↓
Mid Mid (pH 6-8) 1.51 6.31 -93.69 4 3 2 45 249.402 3 ↓
Mid Mid (pH 6-8) 1.51 4.57 -101.3 4 3 2 45 249.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-isopropyl-2-(2-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-isopropyl-2-(2-pyridy…

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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) 1.51 3.99 -39.33 3 3 1 44 248.394 3 ↓
Mid Mid (pH 6-8) 1.51 5.64 -93 4 3 2 45 249.402 3 ↓
Mid Mid (pH 6-8) 1.51 3.77 -100.02 4 3 2 45 249.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-isopropyl-2-(2-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-isopropyl-2-(2-pyri…

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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) 2.49 6.21 -33 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.49 8.19 -89.17 3 3 2 34 263.429 4 ↓
Mid Mid (pH 6-8) 2.49 6.43 -96.04 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-isopropyl-2-(2-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-isopropyl-2-(2-pyri…

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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) 2.49 5.87 -34.68 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.49 7.52 -88.36 3 3 2 34 263.429 4 ↓
Mid Mid (pH 6-8) 2.49 5.65 -94.97 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-propyl-2-(2-pyridyl)azepan-3-amine (2R,3S)-1-propyl-2-(2-pyridyl)az…

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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) 1.40 4.6 -31 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.40 4.24 -3.24 2 3 0 42 233.359 3 ↓
Hi High (pH 8-9.5) 1.40 6.25 -26.54 3 3 1 43 234.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-propyl-2-(2-pyridyl)azepan-3-amine (2R,3R)-1-propyl-2-(2-pyridyl)az…

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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) 1.40 3.94 -33.59 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.40 3.42 -3.11 2 3 0 42 233.359 3 ↓
Hi High (pH 8-9.5) 1.40 5.65 -29.55 3 3 1 43 234.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-isopropyl-2-(2-pyridyl)azepan-3-amine (2R,3S)-1-isopropyl-2-(2-pyridyl…

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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) 1.20 5.66 -25.07 3 3 1 43 234.367 2 ↓
Hi High (pH 8-9.5) 1.20 3.69 -3.11 2 3 0 42 233.359 2 ↓
Hi High (pH 8-9.5) 1.20 4.03 -31.17 3 3 1 44 234.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-isopropyl-2-(2-pyridyl)azepan-3-amine (2R,3R)-1-isopropyl-2-(2-pyridyl…

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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) 1.20 4.78 -26.87 3 3 1 43 234.367 2 ↓
Hi High (pH 8-9.5) 1.20 3.12 -3.19 2 3 0 42 233.359 2 ↓
Hi High (pH 8-9.5) 1.20 3.67 -33.61 3 3 1 44 234.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-tert-butyl-2-(2-pyridyl)azepan-3-amine (2R,3S)-1-tert-butyl-2-(2-pyridy…

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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) 1.71 5.87 -24.32 3 3 1 43 248.394 2 ↓
Lo Low (pH 4.5-6) 1.71 6.28 -99.31 4 3 2 45 249.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-tert-butyl-2-(2-pyridyl)azepan-3-amine (2R,3R)-1-tert-butyl-2-(2-pyridy…

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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) 1.71 5.33 -27.15 3 3 1 43 248.394 2 ↓
Lo Low (pH 4.5-6) 1.71 5.62 -98.99 4 3 2 45 249.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-isobutyl-2-(2-pyridyl)azepan-3-amine (2R,3S)-1-isobutyl-2-(2-pyridyl)…

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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) 1.65 5.81 -26.01 3 3 1 43 248.394 3 ↓
Hi High (pH 8-9.5) 1.65 5.44 -2.13 2 3 0 42 247.386 3 ↓
Hi High (pH 8-9.5) 1.65 5.56 -31.48 3 3 1 44 248.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-isobutyl-2-(2-pyridyl)azepan-3-amine (2R,3R)-1-isobutyl-2-(2-pyridyl)…

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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) 1.65 5.01 -28.02 3 3 1 43 248.394 3 ↓
Hi High (pH 8-9.5) 1.65 4.89 -2.33 2 3 0 42 247.386 3 ↓
Hi High (pH 8-9.5) 1.65 5.16 -32.94 3 3 1 44 248.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-(2-methoxyethyl)-2-(2-pyridyl)azepan-3-amine (2R,3S)-1-(2-methoxyethyl)-2-(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) 0.51 2.93 -30.17 3 4 1 53 250.366 4 ↓
Hi High (pH 8-9.5) 0.51 2.58 -5.25 2 4 0 51 249.358 4 ↓
Lo Low (pH 4.5-6) 0.51 3.26 -101.08 4 4 2 54 251.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-(2-methoxyethyl)-2-(2-pyridyl)azepan-3-amine (2R,3R)-1-(2-methoxyethyl)-2-(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) 0.51 2.51 -33.37 3 4 1 53 250.366 4 ↓
Hi High (pH 8-9.5) 0.51 1.87 -5.53 2 4 0 51 249.358 4 ↓
Lo Low (pH 4.5-6) 0.51 2.4 -105.27 4 4 2 54 251.374 4 ↓

Parameters Provided:

ring.id = 461010
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 461010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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