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Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carbonitrile 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) 2.12 7.79 -9.19 0 4 0 49 251.289 1 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,6-dimethyl-pyridine-3-carbonitrile 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) 2.93 8.93 -8.8 0 4 0 49 279.343 1 ↓

Analogs

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Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carbonitrile 6-(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 7.74 -9.79 0 4 0 49 251.289 1 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridyl]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) 1.55 5.37 -54.66 3 4 1 53 256.329 2 ↓
Hi High (pH 8-9.5) 1.55 4.97 -8.25 2 4 0 51 255.321 2 ↓

Analogs

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Popular Name: [6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridyl]methanamine [6-(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) 1.60 5.35 -49.69 3 4 1 53 256.329 2 ↓
Hi High (pH 8-9.5) 1.60 4.95 -7.91 2 4 0 51 255.321 2 ↓
Mid Mid (pH 6-8) 1.60 5.69 -106.48 4 4 2 54 257.337 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridyl]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) 1.55 5.43 -55.12 3 4 1 53 256.329 2 ↓
Hi High (pH 8-9.5) 1.55 5.1 -8.23 2 4 0 51 255.321 2 ↓
Mid Mid (pH 6-8) 1.55 5.91 -107.45 4 4 2 54 257.337 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,6-dimethyl-3-pyridyl]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) 2.36 7.14 -105.52 4 4 2 54 285.391 2 ↓
Hi High (pH 8-9.5) 2.36 6.7 -56.55 3 4 1 53 284.383 2 ↓
Hi High (pH 8-9.5) 2.36 6.74 -23.66 3 4 1 53 284.383 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridyl]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) 1.60 6.52 -106.52 4 4 2 54 271.364 2 ↓
Hi High (pH 8-9.5) 1.60 5.65 -8.45 2 4 0 51 269.348 2 ↓
Mid Mid (pH 6-8) 1.60 6.08 -55.21 3 4 1 53 270.356 2 ↓

Analogs

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Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-3-amine 6-(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) 2.06 5.22 -8.67 2 4 0 51 241.294 1 ↓
Mid Mid (pH 6-8) 2.06 5.56 -29.32 3 4 1 53 242.302 1 ↓

Analogs

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Popular Name: 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-3-amine 5-bromo-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) 2.80 6.06 -8.16 2 4 0 51 320.19 1 ↓

Analogs

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Popular Name: 5-amino-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carboxamide 5-amino-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) 0.81 2.55 -12.54 4 6 0 94 284.319 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-4-amine 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) 1.44 5.56 -29.9 3 4 1 53 242.302 1 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-3-amine 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) 1.84 5.46 -9.02 2 4 0 51 241.294 1 ↓
Mid Mid (pH 6-8) 1.84 5.94 -27.36 3 4 1 53 242.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carbonitrile 5-amino-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) 1.75 5.66 -9.05 2 5 0 75 266.304 1 ↓

Analogs

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Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxy-pyridin-3-amine 6-(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) 2.24 3.95 -9.16 2 5 0 61 271.32 2 ↓

Analogs

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Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-ethoxy-pyridin-3-amine 6-(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) 2.62 4.89 -9.06 2 5 0 61 285.347 3 ↓

Analogs

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Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-pyridin-3-amine 6-(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) 2.44 6.57 -25.91 3 4 1 53 256.329 1 ↓
Mid Mid (pH 6-8) 2.44 6.12 -8.98 2 4 0 51 255.321 1 ↓

Analogs

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Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-pyridine-3-carboxamidine 6-(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) 0.73 4.01 -10.81 3 6 0 84 284.319 2 ↓
Lo Low (pH 4.5-6) 0.73 4.36 -35.81 4 6 1 85 285.327 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-pyridine-3-carboxamidine 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) 0.68 4.06 -10.64 3 6 0 84 284.319 2 ↓
Lo Low (pH 4.5-6) 0.68 4.54 -32 4 6 1 85 285.327 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carboxamidine 6-(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) 0.80 5.2 -36.95 4 5 1 77 269.328 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-4-carboxamidine 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) 0.75 5.59 -96.23 5 5 2 78 270.336 2 ↓
Hi High (pH 8-9.5) 0.75 5.23 -41.59 4 5 1 77 269.328 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carboxamidine 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) 0.75 5.15 -41.28 4 5 1 77 269.328 2 ↓
Hi High (pH 8-9.5) 0.75 6.07 -9.2 3 5 0 75 268.32 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-pyridine-3-carboxamidine 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) 0.80 6.18 -94.72 5 5 2 78 284.363 2 ↓
Mid Mid (pH 6-8) 0.80 6.71 -9.28 3 5 0 75 282.347 2 ↓
Mid Mid (pH 6-8) 0.80 5.74 -41.44 4 5 1 77 283.355 2 ↓

Analogs

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Popular Name: [6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-pyridyl]methanol [6-(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) 1.82 4.77 -9.51 1 4 0 46 256.305 2 ↓
Mid Mid (pH 6-8) 1.82 5.09 -29.82 2 4 1 47 257.313 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridyl]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) 1.70 4.65 -10.05 1 4 0 46 256.305 2 ↓
Mid Mid (pH 6-8) 1.70 5 -32.63 2 4 1 47 257.313 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridyl]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) 1.70 4.88 -9.61 1 4 0 46 256.305 2 ↓
Mid Mid (pH 6-8) 1.70 5.34 -28.59 2 4 1 47 257.313 2 ↓

Analogs

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Popular Name: [3-chloro-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-pyridyl]methanol [3-chloro-6-(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) 2.83 5 -9.92 1 4 0 46 290.75 2 ↓

Analogs

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Popular Name: [2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4,6-dimethyl-3-pyridyl]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) 2.52 6.53 -25.1 2 4 1 47 285.367 2 ↓
Hi High (pH 8-9.5) 2.52 6.02 -10.44 1 4 0 46 284.359 2 ↓

Analogs

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Popular Name: [6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridyl]methanol [6-(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) 1.75 4.64 -9.98 1 4 0 46 256.305 2 ↓
Mid Mid (pH 6-8) 1.75 4.98 -31.08 2 4 1 47 257.313 2 ↓

Analogs

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Popular Name: [5-chloro-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridyl]methanol [5-chloro-6-(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) 2.36 5.21 -9.01 1 4 0 46 290.75 2 ↓

Analogs

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Popular Name: [5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridyl]methanol [5-bromo-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) 2.65 5.47 -8.88 1 4 0 46 335.201 2 ↓

Analogs

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Popular Name: 4-[6-(chloromethyl)-2-pyridyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[6-(chloromethyl)-2-pyridyl]-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) 3.06 8.52 -8.47 0 3 0 25 274.751 2 ↓
Lo Low (pH 4.5-6) 3.06 8.85 -30.59 1 3 1 27 275.759 2 ↓

Analogs

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Popular Name: 4-[4-(chloromethyl)-2-pyridyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[4-(chloromethyl)-2-pyridyl]-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) 2.94 8.62 -8.27 0 3 0 25 274.751 2 ↓
Mid Mid (pH 6-8) 2.94 8.96 -33.55 1 3 1 27 275.759 2 ↓

Analogs

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Popular Name: 4-[5-chloro-6-(chloromethyl)-2-pyridyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[5-chloro-6-(chloromethyl)-2-p…

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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) 4.07 8.95 -7.58 0 3 0 25 309.196 2 ↓

Analogs

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Popular Name: 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[3-(chloromethyl)-4,6-dimethyl…

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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) 3.75 10.39 -25.74 1 3 1 27 303.813 2 ↓
Hi High (pH 8-9.5) 3.75 9.96 -8.39 0 3 0 25 302.805 2 ↓

Analogs

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Popular Name: 4-[5-(chloromethyl)-2-pyridyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[5-(chloromethyl)-2-pyridyl]-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) 2.99 8.6 -8.41 0 3 0 25 274.751 2 ↓
Mid Mid (pH 6-8) 2.99 8.94 -32.54 1 3 1 27 275.759 2 ↓

Analogs

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Popular Name: 4-[3-chloro-5-(chloromethyl)-2-pyridyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[3-chloro-5-(chloromethyl)-2-p…

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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) 3.60 9.16 -7.65 0 3 0 25 309.196 2 ↓

Analogs

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Popular Name: 4-[5-bromo-3-(chloromethyl)-2-pyridyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[5-bromo-3-(chloromethyl)-2-py…

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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) 3.89 9.43 -7.29 0 3 0 25 353.647 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile 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) 2.12 7.73 -8.42 0 4 0 49 251.289 1 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-pyridine-3-carbonitrile 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 8.42 -9.03 0 4 0 49 265.316 1 ↓

Analogs

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Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carbothioamide 6-(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) 2.21 6.55 -14.94 2 4 0 51 285.372 2 ↓
Lo Low (pH 4.5-6) 2.21 6.91 -46.77 3 4 1 53 286.38 2 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-4-carbothioamide 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) 2.16 6.56 -14.35 2 4 0 51 285.372 2 ↓
Mid Mid (pH 6-8) 2.16 6.92 -47.03 3 4 1 53 286.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carbothioamide 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) 2.16 6.67 -13.74 2 4 0 51 285.372 2 ↓
Lo Low (pH 4.5-6) 2.16 7.15 -38.39 3 4 1 53 286.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-pyridine-3-carbothioamide 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) 2.21 7.28 -13.67 2 4 0 51 299.399 2 ↓
Mid Mid (pH 6-8) 2.21 7.71 -34.71 3 4 1 53 300.407 2 ↓

Analogs

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Popular Name: 5-chloro-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carboxylic 5-chloro-6-(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) 2.59 8.45 -45.17 0 5 -1 65 303.725 2 ↓
Lo Low (pH 4.5-6) 2.59 8.93 -31.62 1 5 0 67 304.733 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carboxylic 6-(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) 1.99 8.22 -42.58 1 5 0 67 270.288 2 ↓
Mid Mid (pH 6-8) 1.99 7.89 -51.92 0 5 -1 65 269.28 2 ↓

Analogs

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Popular Name: 3-chloro-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carboxylic 3-chloro-6-(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) 3.07 8.29 -57.54 0 5 -1 65 303.725 2 ↓
Lo Low (pH 4.5-6) 3.07 8.59 -36.14 1 5 0 67 304.733 2 ↓

Analogs

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Popular Name: 2-chloro-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-4-carboxylic 2-chloro-6-(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) 3.29 8.31 -45.88 0 5 -1 65 303.725 2 ↓

Analogs

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Popular Name: 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-3-carboxylic 5-bromo-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) 2.89 8.9 -44.53 0 5 -1 65 348.176 2 ↓

Analogs

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Popular Name: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridyl]-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) 1.92 7.24 -48.84 2 4 1 42 270.356 3 ↓
Hi High (pH 8-9.5) 1.92 5.8 -7.56 1 4 0 37 269.348 3 ↓

Parameters Provided:

ring.id = 179472
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 = 179472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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