UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexyl]methanamine [(1R,2R)-2-(3,5-dihydro-2H-1,4-b…

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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 4.76 -47.07 3 3 1 40 261.389 2 ↓
Lo Low (pH 4.5-6) 2.19 6.38 -112.95 4 3 2 41 262.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexyl]methanamine [(1R,2S)-2-(3,5-dihydro-2H-1,4-b…

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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 4.93 -48.47 3 3 1 40 261.389 2 ↓
Lo Low (pH 4.5-6) 2.19 6.43 -115.99 4 3 2 41 262.397 2 ↓

Analogs

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Popular Name: [(1R,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexyl]methanamine [(1R,2R,4R)-2-(3,5-dihydro-2H-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) 2.19 5.42 -49.62 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.19 7.01 -117.14 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexyl]methanamine [(1R,2R,4S)-2-(3,5-dihydro-2H-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) 2.19 5.32 -48.36 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.19 6.86 -113.71 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexyl]methanamine [(1S,2R,4R)-2-(3,5-dihydro-2H-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) 2.19 5.55 -48.87 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.19 7.02 -117.98 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexyl]methanamine [(1S,2R,4S)-2-(3,5-dihydro-2H-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) 2.19 5.3 -47.33 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.19 6.8 -115.69 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexyl]methanamine [(1R,2R,4R)-2-(3,5-dihydro-2H-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) 2.88 6.06 -49.91 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.88 7.66 -118.32 4 3 2 41 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexyl]methanamine [(1R,2R,4S)-2-(3,5-dihydro-2H-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) 2.88 5.95 -51.8 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.88 6.48 -115.39 4 3 2 41 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexyl]methanamine [(1S,2R,4R)-2-(3,5-dihydro-2H-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) 2.88 6.18 -47.18 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.88 7.68 -116.71 4 3 2 41 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexyl]methanamine [(1S,2R,4S)-2-(3,5-dihydro-2H-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) 2.88 5.95 -49.58 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.88 7.42 -119.24 4 3 2 41 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexyl]methanamine [1-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 2.39 4.53 -45.64 3 3 1 40 261.389 2 ↓
Lo Low (pH 4.5-6) 2.39 6.14 -121.73 4 3 2 41 262.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexyl]methanamine [1-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 2.85 6.69 -48.18 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.85 8 -123.86 4 3 2 41 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methyl-cyclohexyl]methanamine [(1R,3R)-1-(3,5-dihydro-2H-1,4-b…

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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) 2.40 6.11 -48.13 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.40 7.25 -122.9 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methyl-cyclohexyl]methanamine [(1R,3S)-1-(3,5-dihydro-2H-1,4-b…

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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) 2.40 5.12 -47.58 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.40 6.74 -123.76 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methyl-cyclohexyl]methanamine [(1S,3R)-1-(3,5-dihydro-2H-1,4-b…

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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) 2.40 5.14 -46.25 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.40 6.74 -123.84 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methyl-cyclohexyl]methanamine [(1S,3S)-1-(3,5-dihydro-2H-1,4-b…

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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) 2.40 5.92 -48.34 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.40 7.27 -122.88 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-cyclohexyl]methanamine [(1R,2R)-1-(3,5-dihydro-2H-1,4-b…

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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 4.63 -47.3 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.63 6.27 -121.6 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-cyclohexyl]methanamine [(1R,2S)-1-(3,5-dihydro-2H-1,4-b…

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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 4.58 -46.1 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.63 6.73 -119.83 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-cyclohexyl]methanamine [(1S,2R)-1-(3,5-dihydro-2H-1,4-b…

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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 4.74 -45.72 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.63 6.24 -122.53 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-cyclohexyl]methanamine [(1S,2S)-1-(3,5-dihydro-2H-1,4-b…

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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 4.63 -46.99 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.63 6.27 -121.81 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexyl]methanamine [1-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 2.16 6.03 -48.06 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.16 7.34 -123.05 4 3 2 41 276.424 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexanamine (1S,2R)-2-(3,5-dihydro-2H-1,4-be…

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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) 1.88 4.4 -42.07 3 3 1 40 247.362 1 ↓
Lo Low (pH 4.5-6) 1.88 5.98 -32.39 3 3 1 40 247.362 1 ↓
Lo Low (pH 4.5-6) 1.88 6.22 -119.25 4 3 2 41 248.37 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexanamine (1S,2S)-2-(3,5-dihydro-2H-1,4-be…

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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) 1.88 4.11 -43.54 3 3 1 40 247.362 1 ↓
Lo Low (pH 4.5-6) 1.88 5.5 -31.35 3 3 1 40 247.362 1 ↓
Lo Low (pH 4.5-6) 1.88 5.78 -122.29 4 3 2 41 248.37 1 ↓

Analogs

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Popular Name: (1S,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexanecarbonitrile (1S,2R,4R)-2-(3,5-dihydro-2H-1,4…

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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) 3.17 7.41 -9.82 0 3 0 36 270.376 1 ↓
Mid Mid (pH 6-8) 3.17 9.17 -44.49 1 3 1 37 271.384 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexanecarbonitrile (1S,2R,4S)-2-(3,5-dihydro-2H-1,4…

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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) 3.17 7.17 -9.37 0 3 0 36 270.376 1 ↓
Mid Mid (pH 6-8) 3.17 8.93 -42.84 1 3 1 37 271.384 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexanecarbonitrile (1R,2R,4R)-2-(3,5-dihydro-2H-1,4…

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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) 3.17 7.53 -8.26 0 3 0 36 270.376 1 ↓
Mid Mid (pH 6-8) 3.17 9.23 -40.51 1 3 1 37 271.384 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexanecarbonitrile (1R,2R,4S)-2-(3,5-dihydro-2H-1,4…

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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) 3.17 6.63 -8.37 0 3 0 36 270.376 1 ↓
Mid Mid (pH 6-8) 3.17 8.97 -39.77 1 3 1 37 271.384 1 ↓

Analogs

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Popular Name: (1S,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexanecarbonitrile (1S,2R,4R)-2-(3,5-dihydro-2H-1,4…

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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) 3.86 8.03 -9.97 0 3 0 36 284.403 2 ↓
Mid Mid (pH 6-8) 3.86 9.82 -45.18 1 3 1 37 285.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexanecarbonitrile (1S,2R,4S)-2-(3,5-dihydro-2H-1,4…

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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) 3.86 7.75 -9.54 0 3 0 36 284.403 2 ↓
Mid Mid (pH 6-8) 3.86 9.56 -43.9 1 3 1 37 285.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexanecarbonitrile (1R,2R,4R)-2-(3,5-dihydro-2H-1,4…

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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) 3.86 8.17 -8.29 0 3 0 36 284.403 2 ↓
Mid Mid (pH 6-8) 3.86 9.88 -41.2 1 3 1 37 285.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-cyclohexanecarbonitrile (1R,2R,4S)-2-(3,5-dihydro-2H-1,4…

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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) 3.86 8.73 -6.92 0 3 0 36 284.403 2 ↓
Mid Mid (pH 6-8) 3.86 10.04 -46.57 1 3 1 37 285.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexanecarbonitrile (1S,2R)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.17 6.76 -9.99 0 3 0 36 256.349 1 ↓
Mid Mid (pH 6-8) 3.17 8.56 -43.81 1 3 1 37 257.357 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexanecarbonitrile (1S,2S)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.17 6.91 -8.19 0 3 0 36 256.349 1 ↓
Mid Mid (pH 6-8) 3.17 8.59 -39.7 1 3 1 37 257.357 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexanol (1S,2R)-2-(3,5-dihydro-2H-1,4-be…

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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) 2.37 5.53 -32.25 2 3 1 34 248.346 1 ↓
Hi High (pH 8-9.5) 2.37 3.45 -5.4 1 3 0 33 247.338 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexanol (1S,2S)-2-(3,5-dihydro-2H-1,4-be…

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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) 2.37 5.16 -31.36 2 3 1 34 248.346 1 ↓
Hi High (pH 8-9.5) 2.37 3.16 -5.46 1 3 0 33 247.338 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexanecarboxylic (1S,2R)-2-(3,5-dihydro-2H-1,4-be…

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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 9.15 -34.56 1 4 0 54 275.348 2 ↓
Hi High (pH 8-9.5) 2.63 8 -47.85 0 4 -1 53 274.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclohexanecarboxylic (1S,2S)-2-(3,5-dihydro-2H-1,4-be…

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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 8.97 -35.46 1 4 0 54 275.348 2 ↓
Hi High (pH 8-9.5) 2.63 8.02 -48.87 0 4 -1 53 274.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexanecarboxylic (1S,2R,4R)-2-(3,5-dihydro-2H-1,4…

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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 9.71 -35.65 1 4 0 54 289.375 2 ↓
Hi High (pH 8-9.5) 2.63 8.62 -48.89 0 4 -1 53 288.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexanecarboxylic (1S,2R,4S)-2-(3,5-dihydro-2H-1,4…

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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 9.49 -31.88 1 4 0 54 289.375 2 ↓
Hi High (pH 8-9.5) 2.63 6.34 -53.82 0 4 -1 53 288.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexanecarboxylic (1R,2R,4R)-2-(3,5-dihydro-2H-1,4…

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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 9.58 -34.81 1 4 0 54 289.375 2 ↓
Hi High (pH 8-9.5) 2.63 7.85 -50.66 0 4 -1 53 288.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-cyclohexanecarboxylic (1R,2R,4S)-2-(3,5-dihydro-2H-1,4…

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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 9.38 -35.07 1 4 0 54 289.375 2 ↓
Hi High (pH 8-9.5) 2.63 8.2 -48.93 0 4 -1 53 288.367 2 ↓

Parameters Provided:

ring.id = 333228
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 = 333228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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