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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,2R)-2-(1,3,4,5-tetrahydro-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) 2.83 6.53 -43.78 3 2 1 31 259.417 2 ↓
Mid Mid (pH 6-8) 2.83 8.16 -110.78 4 2 2 32 260.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,2S)-2-(1,3,4,5-tetrahydro-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) 2.83 6.66 -45.2 3 2 1 31 259.417 2 ↓
Mid Mid (pH 6-8) 2.83 8.17 -113.03 4 2 2 32 260.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,2R,4R)-4-methyl-2-(1,3,4,5-…

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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) 2.83 7.16 -45.88 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 2.83 8.74 -114.39 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,2R,4S)-4-methyl-2-(1,3,4,5-…

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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) 2.83 7.04 -48.54 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 2.83 7.63 -117.61 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1S,2R,4R)-4-methyl-2-(1,3,4,5-…

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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) 2.83 7.29 -43.52 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 2.83 8.78 -113.22 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1S,2R,4S)-4-methyl-2-(1,3,4,5-…

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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) 2.83 7.09 -45.12 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 2.83 8.56 -114.37 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,2R,4R)-4-ethyl-2-(1,3,4,5-t…

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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) 3.52 7.8 -44.56 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.52 9.39 -113.67 4 2 2 32 288.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,2R,4S)-4-ethyl-2-(1,3,4,5-t…

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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) 3.52 7.64 -45.55 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.52 8.8 -111.72 4 2 2 32 288.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1S,2R,4R)-4-ethyl-2-(1,3,4,5-t…

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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) 3.52 7.96 -44.96 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.52 9.43 -115.38 4 2 2 32 288.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1S,2R,4S)-4-ethyl-2-(1,3,4,5-t…

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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) 3.52 7.71 -45.5 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.52 9.17 -115.85 4 2 2 32 288.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [1-(1,3,4,5-tetrahydro-2-benzaze…

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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) 3.03 6.4 -43.01 3 2 1 31 259.417 2 ↓
Mid Mid (pH 6-8) 3.03 7.95 -120.22 4 2 2 32 260.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-ethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [4-ethyl-1-(1,3,4,5-tetrahydro-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) 3.49 8.32 -50.19 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.49 9.68 -126.52 4 2 2 32 288.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R)-3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,3R)-3-methyl-1-(1,3,4,5-tet…

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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) 3.04 7.86 -49.66 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 3.04 9.01 -125.67 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S)-3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,3S)-3-methyl-1-(1,3,4,5-tet…

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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) 3.04 6.91 -43.55 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 3.04 8.52 -121.79 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R)-3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1S,3R)-3-methyl-1-(1,3,4,5-tet…

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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) 3.04 6.9 -42.81 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 3.04 8.5 -121.69 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S)-3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1S,3S)-3-methyl-1-(1,3,4,5-tet…

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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) 3.04 7.81 -49.73 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 3.04 9.09 -126.87 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,2R)-2-methyl-1-(1,3,4,5-tet…

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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) 3.27 6.4 -43.57 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 3.27 8.05 -118.08 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1R,2S)-2-methyl-1-(1,3,4,5-tet…

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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) 3.27 6.84 -48.5 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 3.27 8.52 -121.99 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1S,2R)-2-methyl-1-(1,3,4,5-tet…

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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) 3.27 6.4 -42.25 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 3.27 8 -119.74 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [(1S,2S)-2-methyl-1-(1,3,4,5-tet…

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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) 3.27 6.35 -43.03 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 3.27 8.04 -118.47 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine [4-methyl-1-(1,3,4,5-tetrahydro-…

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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) 2.80 7.66 -50.12 3 2 1 31 273.444 2 ↓
Mid Mid (pH 6-8) 2.80 9.03 -125.76 4 2 2 32 274.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanamine (1S,2R)-2-(1,3,4,5-tetrahydro-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) 2.52 7.73 -31.54 3 2 1 30 245.39 1 ↓
Lo Low (pH 4.5-6) 2.52 7.97 -117.93 4 2 2 32 246.398 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanamine (1S,2S)-2-(1,3,4,5-tetrahydro-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) 2.52 7.27 -30.87 3 2 1 30 245.39 1 ↓
Lo Low (pH 4.5-6) 2.52 7.55 -119.68 4 2 2 32 246.398 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1S,2R,4R)-4-methyl-2-(1,3,4,5-t…

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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) 3.81 10.91 -45.98 1 2 1 28 269.412 1 ↓
Hi High (pH 8-9.5) 3.81 9.13 -9.55 0 2 0 27 268.404 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1S,2R,4S)-4-methyl-2-(1,3,4,5-t…

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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) 3.81 10.67 -43.91 1 2 1 28 269.412 1 ↓
Hi High (pH 8-9.5) 3.81 8.91 -8.91 0 2 0 27 268.404 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1R,2R,4R)-4-methyl-2-(1,3,4,5-t…

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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) 3.81 10.95 -40.53 1 2 1 28 269.412 1 ↓
Hi High (pH 8-9.5) 3.81 9.3 -7.38 0 2 0 27 268.404 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1R,2R,4S)-4-methyl-2-(1,3,4,5-t…

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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) 3.81 10.73 -40.38 1 2 1 28 269.412 1 ↓
Hi High (pH 8-9.5) 3.81 9.08 -7.46 0 2 0 27 268.404 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1S,2R,4R)-4-ethyl-2-(1,3,4,5-te…

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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) 4.50 11.56 -46.36 1 2 1 28 283.439 2 ↓
Hi High (pH 8-9.5) 4.50 9.78 -9.49 0 2 0 27 282.431 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1S,2R,4S)-4-ethyl-2-(1,3,4,5-te…

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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) 4.50 11.3 -45.06 1 2 1 28 283.439 2 ↓
Hi High (pH 8-9.5) 4.50 9.51 -9.05 0 2 0 27 282.431 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1R,2R,4R)-4-ethyl-2-(1,3,4,5-te…

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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) 4.50 11.6 -41.8 1 2 1 28 283.439 2 ↓
Hi High (pH 8-9.5) 4.50 9.94 -7.6 0 2 0 27 282.431 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1R,2R,4S)-4-ethyl-2-(1,3,4,5-te…

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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) 4.50 11.77 -46.02 1 2 1 28 283.439 2 ↓
Hi High (pH 8-9.5) 4.50 10.47 -5.39 0 2 0 27 282.431 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1S,2R)-2-(1,3,4,5-tetrahydro-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) 3.81 10.31 -44.9 1 2 1 28 255.385 1 ↓
Hi High (pH 8-9.5) 3.81 8.52 -9.44 0 2 0 27 254.377 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarbonitrile (1S,2S)-2-(1,3,4,5-tetrahydro-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) 3.81 10.35 -40.52 1 2 1 28 255.385 1 ↓
Hi High (pH 8-9.5) 3.81 8.72 -7.69 0 2 0 27 254.377 1 ↓

Analogs

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Popular Name: 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanamine 4-(1,3,4,5-tetrahydro-2-benzazep…

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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) 2.05 7.58 -99.19 4 2 2 32 246.398 1 ↓

Analogs

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Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanol (1S,2R)-2-(1,3,4,5-tetrahydro-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) 3.01 7.24 -32.04 2 2 1 25 246.374 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanol (1S,2S)-2-(1,3,4,5-tetrahydro-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) 3.01 6.94 -30.99 2 2 1 25 246.374 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarboxylic (1S,2R)-2-(1,3,4,5-tetrahydro-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) 3.27 10.92 -37.43 1 3 0 45 273.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarboxylic (1S,2S)-2-(1,3,4,5-tetrahydro-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) 3.27 10.72 -39.16 1 3 0 45 273.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarboxylic (1S,2R,4R)-4-methyl-2-(1,3,4,5-t…

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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) 3.27 11.45 -39.25 1 3 0 45 287.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarboxylic (1S,2R,4S)-4-methyl-2-(1,3,4,5-t…

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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) 3.27 11.23 -29.05 1 3 0 45 287.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarboxylic (1R,2R,4R)-4-methyl-2-(1,3,4,5-t…

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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) 3.27 11.34 -37.83 1 3 0 45 287.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexanecarboxylic (1R,2R,4S)-4-methyl-2-(1,3,4,5-t…

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Activity (Go SEA)

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) 3.27 11.11 -39.15 1 3 0 45 287.403 2 ↓

Parameters Provided:

ring.id = 314479
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 = 314479 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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