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Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-thienyl)propan-2-amine (1R,2R)-1-(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) 2.52 5.62 -45.15 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.52 5.31 -4.47 2 3 0 38 302.443 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-thienyl)propan-2-amine (1S,2R)-1-(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) 2.52 6.19 -45.68 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.52 5.72 -4.17 2 3 0 38 302.443 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-thienyl)propan-2-amine (1R,2S)-1-(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) 2.52 6.16 -45.72 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.52 5.79 -4.93 2 3 0 38 302.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-thienyl)propan-2-amine (1S,2S)-1-(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) 2.52 5.6 -45.85 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.52 5.29 -4.27 2 3 0 38 302.443 3 ↓

Analogs

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Popular Name: (2S)-2-(5-chloro-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2S)-2-(5-chloro-2-thienyl)-2-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 4.85 -52.37 3 3 1 40 309.842 3 ↓
Hi High (pH 8-9.5) 2.70 4.11 -5.16 2 3 0 38 308.834 3 ↓

Analogs

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Popular Name: (2R)-2-(5-chloro-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2R)-2-(5-chloro-2-thienyl)-2-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 4.86 -52.42 3 3 1 40 309.842 3 ↓
Hi High (pH 8-9.5) 2.70 4.5 -4.45 2 3 0 38 308.834 3 ↓

Analogs

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Popular Name: (2S)-2-(5-bromo-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2S)-2-(5-bromo-2-thienyl)-2-(3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 4.97 -52.49 3 3 1 40 354.293 3 ↓
Hi High (pH 8-9.5) 2.83 4.22 -5.22 2 3 0 38 353.285 3 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2R)-2-(5-bromo-2-thienyl)-2-(3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 4.96 -52.45 3 3 1 40 354.293 3 ↓
Hi High (pH 8-9.5) 2.83 4.61 -4.46 2 3 0 38 353.285 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-bromo-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1S,2S)-1-(4-bromo-2-thienyl)-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) 3.04 5.42 -47.58 3 3 1 40 368.32 3 ↓
Hi High (pH 8-9.5) 3.04 5.1 -4.54 2 3 0 38 367.312 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-bromo-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1S,2R)-1-(4-bromo-2-thienyl)-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) 3.04 5.85 -47.29 3 3 1 40 368.32 3 ↓
Hi High (pH 8-9.5) 3.04 5.47 -3.91 2 3 0 38 367.312 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-bromo-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1R,2S)-1-(4-bromo-2-thienyl)-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) 3.04 5.95 -47.19 3 3 1 40 368.32 3 ↓
Hi High (pH 8-9.5) 3.04 5.47 -3.86 2 3 0 38 367.312 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-bromo-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1R,2R)-1-(4-bromo-2-thienyl)-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) 3.04 5.41 -47.06 3 3 1 40 368.32 3 ↓
Hi High (pH 8-9.5) 3.04 5.09 -4.02 2 3 0 38 367.312 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 5.07 -48.72 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 2.12 4.66 -4.63 2 3 0 38 288.416 3 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methyl-2-thienyl)ethanamine (2S)-2-(3,5-dihydro-2H-1,4-benzo…

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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 5.07 -48.7 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 2.12 4.7 -5.57 2 3 0 38 288.416 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-methyl-2-thienyl)propan-2-amine (1R,2R)-1-(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) 2.67 5.49 -44.71 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.67 5.17 -4.48 2 3 0 38 302.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-methyl-2-thienyl)propan-2-amine (1S,2R)-1-(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) 2.67 5.88 -45.46 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.67 5.47 -4.1 2 3 0 38 302.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-methyl-2-thienyl)propan-2-amine (1R,2S)-1-(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) 2.67 5.67 -39.08 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.67 5.05 -4.25 2 3 0 38 302.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-methyl-2-thienyl)propan-2-amine (1S,2S)-1-(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) 2.67 5.57 -45.18 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.67 5.26 -4.12 2 3 0 38 302.443 3 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-thienyl)ethanamine (2S)-2-(3,5-dihydro-2H-1,4-benzo…

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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) 1.90 4.24 -48.79 3 3 1 40 275.397 3 ↓
Hi High (pH 8-9.5) 1.90 3.5 -5.02 2 3 0 38 274.389 3 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-thienyl)ethanamine (2R)-2-(3,5-dihydro-2H-1,4-benzo…

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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) 1.90 4.24 -48.84 3 3 1 40 275.397 3 ↓
Hi High (pH 8-9.5) 1.90 3.88 -4.4 2 3 0 38 274.389 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)propan-2-amine (1S,2S)-1-(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) 2.30 4.81 -46 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 2.30 4.49 -4.81 2 3 0 38 288.416 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)propan-2-amine (1S,2R)-1-(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) 2.30 5.2 -46.06 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 2.30 4.85 -4.09 2 3 0 38 288.416 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)propan-2-amine (1R,2S)-1-(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) 2.30 4.72 -46.59 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 2.30 5.04 -3.78 2 3 0 38 288.416 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)propan-2-amine (1R,2R)-1-(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) 2.30 4.79 -45.37 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 2.30 4.48 -4.19 2 3 0 38 288.416 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-chloro-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1S,2S)-1-(5-chloro-2-thienyl)-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) 3.10 5.44 -49.74 3 3 1 40 323.869 3 ↓
Hi High (pH 8-9.5) 3.10 5.12 -4.6 2 3 0 38 322.861 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(5-chloro-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1S,2R)-1-(5-chloro-2-thienyl)-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) 3.10 5.85 -49.68 3 3 1 40 323.869 3 ↓
Hi High (pH 8-9.5) 3.10 5.58 -4.45 2 3 0 38 322.861 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(5-chloro-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1R,2S)-1-(5-chloro-2-thienyl)-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) 3.10 5.77 -41.68 3 3 1 40 323.869 3 ↓
Hi High (pH 8-9.5) 3.10 4.98 -4.39 2 3 0 38 322.861 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(5-chloro-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1R,2R)-1-(5-chloro-2-thienyl)-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) 3.10 5.41 -49.12 3 3 1 40 323.869 3 ↓
Hi High (pH 8-9.5) 3.10 5.1 -3.98 2 3 0 38 322.861 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1S,2S)-1-(5-bromo-2-thienyl)-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) 3.23 5.54 -49.85 3 3 1 40 368.32 3 ↓
Hi High (pH 8-9.5) 3.23 5.22 -4.61 2 3 0 38 367.312 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1S,2R)-1-(5-bromo-2-thienyl)-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) 3.23 5.96 -49.79 3 3 1 40 368.32 3 ↓
Hi High (pH 8-9.5) 3.23 5.69 -4.5 2 3 0 38 367.312 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(5-bromo-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1R,2S)-1-(5-bromo-2-thienyl)-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) 3.23 5.87 -41.65 3 3 1 40 368.32 3 ↓
Hi High (pH 8-9.5) 3.23 5.08 -4.44 2 3 0 38 367.312 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (1R,2R)-1-(5-bromo-2-thienyl)-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) 3.23 5.52 -49.23 3 3 1 40 368.32 3 ↓
Hi High (pH 8-9.5) 3.23 5.21 -4.04 2 3 0 38 367.312 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)butan-2-amine (1S,2S)-1-(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) 2.83 5.67 -45.48 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.83 5.34 -3.84 2 3 0 38 302.443 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)butan-2-amine (1S,2R)-1-(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) 2.83 6.1 -45.57 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.83 5.8 -3.84 2 3 0 38 302.443 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)butan-2-amine (1R,2S)-1-(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) 2.83 5.55 -45.75 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.83 5.16 -3.94 2 3 0 38 302.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)butan-2-amine (1R,2R)-1-(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) 2.83 5.66 -44.9 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.83 5.36 -4.07 2 3 0 38 302.443 4 ↓

Analogs

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

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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) 2.27 4.84 -49.93 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 2.27 4.57 -4.6 2 3 0 38 288.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methyl-2-thienyl)ethanamine (2S)-2-(3,5-dihydro-2H-1,4-benzo…

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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) 2.27 4.87 -49.61 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 2.27 4.22 -5.45 2 3 0 38 288.416 3 ↓

Analogs

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Popular Name: (2S)-2-(4-bromo-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2S)-2-(4-bromo-2-thienyl)-2-(3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 4.82 -51.9 3 3 1 40 354.293 3 ↓
Hi High (pH 8-9.5) 2.63 4.39 -4.11 2 3 0 38 353.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-bromo-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2R)-2-(4-bromo-2-thienyl)-2-(3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 4.84 -51.13 3 3 1 40 354.293 3 ↓
Hi High (pH 8-9.5) 2.63 4.09 -4.64 2 3 0 38 353.285 3 ↓

Analogs

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

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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) 2.69 5.86 -48.6 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.69 5.45 -4.51 2 3 0 38 302.443 4 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-ethyl-2-thienyl)ethanamine (2S)-2-(3,5-dihydro-2H-1,4-benzo…

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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) 2.69 5.86 -48.62 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.69 5.49 -5.32 2 3 0 38 302.443 4 ↓

Analogs

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Popular Name: 4-[(4-bromo-2-thienyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[(4-bromo-2-thienyl)methyl]-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) 3.65 6.81 -4.81 0 2 0 12 324.243 2 ↓
Mid Mid (pH 6-8) 3.65 8.91 -38.99 1 2 1 14 325.251 2 ↓

Analogs

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Popular Name: 3-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-thienyl]prop-2-yn-1-amine 3-[5-(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) 1.84 5.71 -49.45 3 3 1 40 299.419 2 ↓
Mid Mid (pH 6-8) 1.84 5.3 -7.26 2 3 0 38 298.411 2 ↓
Mid Mid (pH 6-8) 1.84 7.81 -95.13 4 3 2 41 300.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-thienyl]prop-2-yn-1-amine 3-[5-(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) 2.15 5.47 -7.8 2 3 0 38 298.411 2 ↓
Mid Mid (pH 6-8) 2.15 5.88 -50.36 3 3 1 40 299.419 2 ↓
Lo Low (pH 4.5-6) 2.15 7.98 -95.59 4 3 2 41 300.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-thienyl]prop-2-yn-1-amine 3-[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) 1.84 5.65 -51.99 3 3 1 40 299.419 2 ↓
Mid Mid (pH 6-8) 1.84 7.75 -102.51 4 3 2 41 300.427 2 ↓
Mid Mid (pH 6-8) 1.84 5.24 -7.18 2 3 0 38 298.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-thienyl]prop-2-yn-1-ol 3-[5-(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) 2.40 5 -9.52 1 3 0 33 299.395 2 ↓
Mid Mid (pH 6-8) 2.40 7.11 -42.67 2 3 1 34 300.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-thienyl]prop-2-yn-1-ol 3-[5-(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 5.17 -10.2 1 3 0 33 299.395 2 ↓
Mid Mid (pH 6-8) 2.72 7.27 -44.19 2 3 1 34 300.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-thienyl]prop-2-yn-1-ol 3-[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) 2.40 4.94 -9.59 1 3 0 33 299.395 2 ↓
Mid Mid (pH 6-8) 2.40 7.04 -37.74 2 3 1 34 300.403 2 ↓

Analogs

12099595
12099595
12099596
12099596

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2,7-dimethyl-4-[(5-methyl-2-thienyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2S)-2,7-dimethyl-4-[(5-methyl-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.92 8.45 -5.33 0 2 0 12 287.428 2 ↓

Parameters Provided:

ring.id = 89941
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 89941 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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