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Analogs

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Popular Name: 4-[4-(chloromethyl)thiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[4-(chloromethyl)thiazol-2-yl]…

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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) 3.18 7.52 -9.18 0 3 0 25 280.78 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazole-5-carbaldehyde 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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 6.25 -10.92 0 4 0 42 260.318 2 ↓

Analogs

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Popular Name: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]ethanone 1-[2-(3,5-dihydro-2H-1,4-benzoxa…

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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) 2.50 7.05 -12.52 0 4 0 42 274.345 2 ↓

Analogs

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Popular Name: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]ethanone 1-[2-(3,5-dihydro-2H-1,4-benzoxa…

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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) 2.72 7.63 -10.79 0 4 0 42 288.372 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]-N-methyl-ethanamine (1R)-1-[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) 2.94 7.45 -40.6 2 4 1 42 304.439 3 ↓
Hi High (pH 8-9.5) 2.94 6.16 -8.67 1 4 0 37 303.431 3 ↓

Analogs

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Popular Name: (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]-N-methyl-ethanamine (1S)-1-[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) 2.94 7.47 -41.31 2 4 1 42 304.439 3 ↓
Hi High (pH 8-9.5) 2.94 6.16 -7.83 1 4 0 37 303.431 3 ↓

Analogs

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

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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 6.43 -42.54 2 4 1 42 276.385 3 ↓
Hi High (pH 8-9.5) 2.16 4.99 -7.81 1 4 0 37 275.377 3 ↓

Analogs

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Popular Name: N-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]methyl]ethanamine N-[[2-(3,5-dihydro-2H-1,4-benzox…

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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) 2.54 7.29 -41.58 2 4 1 42 290.412 4 ↓
Hi High (pH 8-9.5) 2.54 5.92 -7.67 1 4 0 37 289.404 4 ↓

Analogs

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Popular Name: N-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]methyl]propan-1-amine N-[[2-(3,5-dihydro-2H-1,4-benzox…

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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 8.04 -42.34 2 4 1 42 304.439 5 ↓
Hi High (pH 8-9.5) 3.04 6.68 -7.53 1 4 0 37 303.431 5 ↓

Analogs

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Popular Name: N-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]methyl]propan-2-amine N-[[2-(3,5-dihydro-2H-1,4-benzox…

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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 7.82 -39.86 2 4 1 42 304.439 4 ↓
Hi High (pH 8-9.5) 2.83 6.59 -7.58 1 4 0 37 303.431 4 ↓

Analogs

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Popular Name: (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]-N-methyl-ethanamine (1S)-1-[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) 2.72 6.98 -40.57 2 4 1 42 290.412 3 ↓
Hi High (pH 8-9.5) 2.72 5.7 -7.2 1 4 0 37 289.404 3 ↓

Analogs

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Popular Name: (1R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]-N-methyl-ethanamine (1R)-1-[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) 2.72 6.97 -41.3 2 4 1 42 290.412 3 ↓
Hi High (pH 8-9.5) 2.72 5.71 -8.03 1 4 0 37 289.404 3 ↓

Analogs

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Popular Name: (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]-N-ethyl-ethanamine (1S)-1-[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) 3.10 7.81 -39.15 2 4 1 42 304.439 4 ↓
Hi High (pH 8-9.5) 3.10 6.65 -8.01 1 4 0 37 303.431 4 ↓

Analogs

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Popular Name: (1R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]-N-ethyl-ethanamine (1R)-1-[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) 3.10 7.82 -39.86 2 4 1 42 304.439 4 ↓
Hi High (pH 8-9.5) 3.10 6.61 -7.14 1 4 0 37 303.431 4 ↓

Analogs

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Popular Name: (1R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]ethanamine (1R)-1-[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) 0.69 5.73 -45.8 3 4 1 53 290.412 2 ↓
Mid Mid (pH 6-8) 0.69 5.39 -8.52 2 4 0 51 289.404 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]ethanamine (1S)-1-[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) 0.69 5.74 -46.55 3 4 1 53 290.412 2 ↓
Mid Mid (pH 6-8) 0.69 5.41 -8.7 2 4 0 51 289.404 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]methanamine [2-(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) 1.79 4.55 -48.01 3 4 1 53 262.358 2 ↓
Mid Mid (pH 6-8) 1.79 4.15 -8.35 2 4 0 51 261.35 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]ethanamine (1S)-1-[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) 0.47 5.23 -45.85 3 4 1 53 276.385 2 ↓
Mid Mid (pH 6-8) 0.47 4.9 -7.92 2 4 0 51 275.377 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]ethanamine (1R)-1-[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) 0.47 5.23 -46.66 3 4 1 53 276.385 2 ↓
Mid Mid (pH 6-8) 0.47 4.89 -8.24 2 4 0 51 275.377 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazole-5-carboxylic 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.17 7.12 -53.7 0 5 -1 65 275.309 2 ↓
Lo Low (pH 4.5-6) 2.17 7.58 -42.39 1 5 0 67 276.317 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]ethanol (1R)-1-[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) 2.39 5.12 -9.22 1 4 0 46 290.388 2 ↓
Lo Low (pH 4.5-6) 2.39 5.54 -27.26 2 4 1 47 291.396 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]ethanol (1S)-1-[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) 2.39 5.14 -9 1 4 0 46 290.388 2 ↓
Lo Low (pH 4.5-6) 2.39 5.56 -27.69 2 4 1 47 291.396 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]methanol [2-(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) 1.94 3.81 -10.35 1 4 0 46 262.334 2 ↓
Lo Low (pH 4.5-6) 1.94 4.29 -29.93 2 4 1 47 263.342 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]ethanol (1S)-1-[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) 2.17 4.65 -9.03 1 4 0 46 276.361 2 ↓
Lo Low (pH 4.5-6) 2.17 5.12 -30.34 2 4 1 47 277.369 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)thiazol-5-yl]ethanol (1R)-1-[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) 2.17 4.65 -8.81 1 4 0 46 276.361 2 ↓
Lo Low (pH 4.5-6) 2.17 5.09 -29.96 2 4 1 47 277.369 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-thiazole-5-carbaldehyde 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 3.19 7.55 -12.01 0 4 0 42 288.372 3 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-propyl-thiazole-5-carbaldehyde 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 3.69 8.33 -11.67 0 4 0 42 302.399 4 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazole-5-carbaldehyde 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.61 6.82 -12.39 0 4 0 42 274.345 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazole-5-carboxylic 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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 7.62 -53.69 0 5 -1 65 289.336 2 ↓
Mid Mid (pH 6-8) 2.40 8.04 -41.21 1 5 0 67 290.344 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-thiazole-5-carboxylic 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.97 8.34 -54.05 0 5 -1 65 303.363 3 ↓
Mid Mid (pH 6-8) 2.97 8.72 -41.03 1 5 0 67 304.371 3 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]methanamine [2-(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) 2.01 5.07 -48.54 3 4 1 53 276.385 2 ↓
Mid Mid (pH 6-8) 2.01 4.67 -8.74 2 4 0 51 275.377 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-thiazol-5-yl]methanamine [2-(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) 2.58 5.85 -48.57 3 4 1 53 290.412 3 ↓
Mid Mid (pH 6-8) 2.58 5.4 -9.06 2 4 0 51 289.404 3 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-propyl-thiazol-5-yl]methanamine [2-(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) 3.08 6.63 -49.18 3 4 1 53 304.439 4 ↓
Mid Mid (pH 6-8) 3.08 6.25 -9.04 2 4 0 51 303.431 4 ↓

Analogs

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

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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) 2.38 6.94 -42.92 2 4 1 42 290.412 3 ↓
Hi High (pH 8-9.5) 2.38 5.49 -8.2 1 4 0 37 289.404 3 ↓

Analogs

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Popular Name: N-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]methyl]ethanamine N-[[2-(3,5-dihydro-2H-1,4-benzox…

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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) 2.76 7.82 -42.07 2 4 1 42 304.439 4 ↓
Hi High (pH 8-9.5) 2.76 6.45 -7.77 1 4 0 37 303.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-thiazol-5-yl]-N-methyl-methanamine 1-[2-(3,5-dihydro-2H-1,4-benzoxa…

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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) 2.96 7.73 -42.92 2 4 1 42 304.439 4 ↓
Hi High (pH 8-9.5) 2.96 6.28 -8.58 1 4 0 37 303.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methyl-thiazol-5-yl]methanol [2-(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 4.34 -10.76 1 4 0 46 276.361 2 ↓
Lo Low (pH 4.5-6) 2.16 4.77 -28.25 2 4 1 47 277.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-ethyl-thiazol-5-yl]methanol [2-(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) 2.73 5.06 -11.38 1 4 0 46 290.388 3 ↓
Lo Low (pH 4.5-6) 2.73 5.51 -27.6 2 4 1 47 291.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.24 5.84 -11.33 1 4 0 46 304.415 4 ↓
Lo Low (pH 4.5-6) 3.24 6.29 -27.76 2 4 1 47 305.423 4 ↓

Parameters Provided:

ring.id = 333478
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 = 333478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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