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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(3-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(3-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) 0.77 1.96 -45.19 3 3 1 44 220.34 2 ↓
Mid Mid (pH 6-8) 0.77 4.16 -110.03 4 3 2 45 221.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(3-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(3-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) 0.77 2.22 -42.44 3 3 1 44 220.34 2 ↓
Mid Mid (pH 6-8) 0.77 4.3 -103.58 4 3 2 45 221.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(3-pyridyl)azepan-3-amine (2S,3S)-1-methyl-2-(3-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) 0.46 1.93 -40.61 3 3 1 44 206.313 1 ↓
Hi High (pH 8-9.5) 0.46 1.77 -2.82 2 3 0 42 205.305 1 ↓
Lo Low (pH 4.5-6) 0.46 4.2 -114.09 4 3 2 45 207.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(3-pyridyl)azepan-3-amine (2S,3R)-1-methyl-2-(3-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) 0.46 2.11 -38.31 3 3 1 44 206.313 1 ↓
Hi High (pH 8-9.5) 0.46 1.88 -2.7 2 3 0 42 205.305 1 ↓
Lo Low (pH 4.5-6) 0.46 4.16 -109.35 4 3 2 45 207.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-ethyl-2-(3-pyridyl)azepan-3-amine (2S,3S)-1-ethyl-2-(3-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) 0.84 2.73 -41.06 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.84 2.37 -2.6 2 3 0 42 219.332 2 ↓
Hi High (pH 8-9.5) 0.84 4.4 -29.7 3 3 1 43 220.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(3-pyridyl)azepan-3-amine (2S,3R)-1-ethyl-2-(3-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) 0.84 2.88 -38.65 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.84 4.22 -32.73 3 3 1 43 220.34 2 ↓
Hi High (pH 8-9.5) 0.84 2.41 -2.68 2 3 0 42 219.332 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(6-methyl-3-pyridyl)azepane (2S)-2-(6-methyl-3-pyridyl)azepane

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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) 1.01 5.65 -39.26 2 2 1 29 191.298 1 ↓
Hi High (pH 8-9.5) 1.01 4.67 -3.32 1 2 0 25 190.29 1 ↓
Mid Mid (pH 6-8) 1.01 6.08 -99.42 3 2 2 31 192.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(6-methyl-3-pyridyl)azepane (2R)-2-(6-methyl-3-pyridyl)azepane

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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) 1.01 5.68 -39.05 2 2 1 29 191.298 1 ↓
Hi High (pH 8-9.5) 1.01 4.5 -3.71 1 2 0 25 190.29 1 ↓
Mid Mid (pH 6-8) 1.01 6.1 -99.6 3 2 2 31 192.306 1 ↓

Analogs

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Popular Name: (2S)-2-(5-fluoro-3-pyridyl)azepane (2S)-2-(5-fluoro-3-pyridyl)azepane

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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) 1.26 5.12 -42.63 2 2 1 29 195.261 1 ↓
Hi High (pH 8-9.5) 1.26 4.13 -2.18 1 2 0 25 194.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-fluoro-3-pyridyl)azepane (2R)-2-(5-fluoro-3-pyridyl)azepane

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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) 1.26 5.13 -42.43 2 2 1 29 195.261 1 ↓
Hi High (pH 8-9.5) 1.26 3.96 -2.76 1 2 0 25 194.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(3-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) 1.75 3.87 -40.23 2 3 1 33 234.367 3 ↓
Mid Mid (pH 6-8) 1.75 6.07 -105.05 3 3 2 34 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(3-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) 1.75 4.13 -37.7 2 3 1 33 234.367 3 ↓
Mid Mid (pH 6-8) 1.75 6.13 -98.51 3 3 2 34 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(3-pyridyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(3-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) 1.78 4.72 -39.07 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 1.78 6.93 -105.45 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(3-pyridyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(3-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) 1.78 4.99 -36.41 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 1.78 6.99 -98.43 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(3-pyridyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3S)-1-methyl-2-(3-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) 2.28 5.47 -39.9 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.28 7.68 -107.31 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(3-pyridyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3R)-1-methyl-2-(3-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) 2.28 5.74 -37.27 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.28 7.74 -100.16 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(3-pyridyl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3S)-1-methyl-2-(3-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) 2.42 5.24 -37.7 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.42 7.44 -104.59 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(3-pyridyl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3R)-1-methyl-2-(3-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) 2.42 5.52 -35.12 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.42 7.51 -97.82 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(3-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-ethyl-2-(3-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) 1.15 2.48 -41.9 3 3 1 44 234.367 3 ↓
Mid Mid (pH 6-8) 1.15 4.83 -108.88 4 3 2 45 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(3-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-ethyl-2-(3-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) 1.15 3 -42.43 3 3 1 44 234.367 3 ↓
Mid Mid (pH 6-8) 1.15 5.1 -105.45 4 3 2 45 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-ethyl-2-(3-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(3-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) 2.13 4.36 -36.85 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 2.13 6.72 -103.59 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-ethyl-2-(3-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(3-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) 2.13 4.2 -41.25 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 2.13 6.33 -101.79 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-propyl-2-(3-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-propyl-2-(3-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) 1.65 3.23 -42 3 3 1 44 248.394 4 ↓
Mid Mid (pH 6-8) 1.65 5.59 -110.29 4 3 2 45 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-propyl-2-(3-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-propyl-2-(3-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) 1.65 3.08 -46.5 3 3 1 44 248.394 4 ↓
Mid Mid (pH 6-8) 1.65 5.22 -107.84 4 3 2 45 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3R)-1-propyl-2-(3-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) 2.63 5.11 -36.95 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.63 7.47 -104.98 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3S)-1-propyl-2-(3-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) 2.63 4.96 -41.23 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.63 7.08 -102.78 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-isopropyl-2-(3-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-isopropyl-2-(3-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) 1.44 2.72 -41.76 3 3 1 44 248.394 3 ↓
Mid Mid (pH 6-8) 1.44 4.67 -103.15 4 3 2 45 249.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-isopropyl-2-(3-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-isopropyl-2-(3-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) 1.44 2.7 -47.83 3 3 1 44 248.394 3 ↓
Mid Mid (pH 6-8) 1.44 4.6 -103.71 4 3 2 45 249.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-isopropyl-2-(3-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-isopropyl-2-(3-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) 2.42 4.6 -36.78 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.42 6.55 -98.18 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-isopropyl-2-(3-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-isopropyl-2-(3-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) 2.42 5.15 -37.43 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.42 6.97 -97.38 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-propyl-2-(3-pyridyl)azepan-3-amine (2S,3S)-1-propyl-2-(3-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) 1.34 3.48 -41.37 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.34 3.12 -2.52 2 3 0 42 233.359 3 ↓
Hi High (pH 8-9.5) 1.34 5.15 -30.15 3 3 1 43 234.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-propyl-2-(3-pyridyl)azepan-3-amine (2S,3R)-1-propyl-2-(3-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) 1.34 3.64 -38.81 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.34 3.16 -2.63 2 3 0 42 233.359 3 ↓
Hi High (pH 8-9.5) 1.34 4.96 -33.23 3 3 1 43 234.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isopropyl-2-(3-pyridyl)azepan-3-amine (2S,3S)-1-isopropyl-2-(3-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) 1.13 4.44 -28.78 3 3 1 43 234.367 2 ↓
Hi High (pH 8-9.5) 1.13 2.56 -2.51 2 3 0 42 233.359 2 ↓
Hi High (pH 8-9.5) 1.13 2.79 -36.75 3 3 1 44 234.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isopropyl-2-(3-pyridyl)azepan-3-amine (2S,3R)-1-isopropyl-2-(3-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) 1.13 4.6 -31.45 3 3 1 43 234.367 2 ↓
Hi High (pH 8-9.5) 1.13 2.85 -2.79 2 3 0 42 233.359 2 ↓
Hi High (pH 8-9.5) 1.13 3.01 -37.59 3 3 1 44 234.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-tert-butyl-2-(3-pyridyl)azepan-3-amine (2S,3S)-1-tert-butyl-2-(3-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) 1.64 3.99 -28.83 3 3 1 43 248.394 2 ↓
Hi High (pH 8-9.5) 1.64 1.73 -37.96 3 3 1 44 248.394 2 ↓
Lo Low (pH 4.5-6) 1.64 4.04 -106.99 4 3 2 45 249.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-tert-butyl-2-(3-pyridyl)azepan-3-amine (2S,3R)-1-tert-butyl-2-(3-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) 1.64 3.97 -25.79 3 3 0 43 248.394 2 ↓
Hi High (pH 8-9.5) 1.64 2.68 -44.68 3 3 0 44 248.394 2 ↓
Lo Low (pH 4.5-6) 1.64 4.3 -85.19 4 3 0 45 249.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isobutyl-2-(3-pyridyl)azepan-3-amine (2S,3S)-1-isobutyl-2-(3-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) 1.58 4.44 -41.83 3 3 1 44 248.394 3 ↓
Hi High (pH 8-9.5) 1.58 4.07 -2.26 2 3 0 42 247.386 3 ↓
Mid Mid (pH 6-8) 1.58 5.82 -29.94 3 3 1 43 248.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isobutyl-2-(3-pyridyl)azepan-3-amine (2S,3R)-1-isobutyl-2-(3-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) 1.58 4.48 -37.83 3 3 1 44 248.394 3 ↓
Hi High (pH 8-9.5) 1.58 4.09 -2.44 2 3 0 42 247.386 3 ↓
Mid Mid (pH 6-8) 1.58 5.64 -32.79 3 3 1 43 248.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-(2-methoxyethyl)-2-(3-pyridyl)azepan-3-amine (2S,3S)-1-(2-methoxyethyl)-2-(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) 0.44 1.82 -39.04 3 4 1 53 250.366 4 ↓
Hi High (pH 8-9.5) 0.44 1.45 -4.29 2 4 0 51 249.358 4 ↓
Lo Low (pH 4.5-6) 0.44 2.27 -100.36 4 4 2 54 251.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-(2-methoxyethyl)-2-(3-pyridyl)azepan-3-amine (2S,3R)-1-(2-methoxyethyl)-2-(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) 0.44 1.58 -40.57 3 4 1 53 250.366 4 ↓
Hi High (pH 8-9.5) 0.44 1.47 -3.17 2 4 0 51 249.358 4 ↓
Lo Low (pH 4.5-6) 0.44 2.03 -104.98 4 4 2 54 251.374 4 ↓

Parameters Provided:

ring.id = 460949
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 = 460949 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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