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Analogs

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Popular Name: (5S)-7-cyclohexyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-cyclohexyl-1,2,4,5-tetrah…

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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) 1.74 6.81 -38.73 3 2 1 37 246.374 1 ↓
Hi High (pH 8-9.5) 1.74 6.63 -2.36 2 2 0 35 245.366 1 ↓

Analogs

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Popular Name: (5R)-7-cyclohexyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-cyclohexyl-1,2,4,5-tetrah…

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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) 1.74 6.81 -38.73 3 2 1 37 246.374 1 ↓
Hi High (pH 8-9.5) 1.74 6.63 -2.32 2 2 0 35 245.366 1 ↓

Analogs

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Popular Name: (5S)-7-cyclohexyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-cyclohexyl-N-methyl-1,2,4…

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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) 3.99 8.82 -33.57 2 2 1 26 260.401 2 ↓
Hi High (pH 8-9.5) 3.99 8.13 -1.97 1 2 0 21 259.393 2 ↓

Analogs

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Popular Name: (5R)-7-cyclohexyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-cyclohexyl-N-methyl-1,2,4…

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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) 3.99 8.82 -33.55 2 2 1 26 260.401 2 ↓
Hi High (pH 8-9.5) 3.99 8.25 -2.05 1 2 0 21 259.393 2 ↓

Analogs

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Popular Name: (5S)-7-cyclohexyl-N-ethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-cyclohexyl-N-ethyl-1,2,4,…

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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) 4.37 9.66 -32.35 2 2 1 26 274.428 3 ↓
Hi High (pH 8-9.5) 4.37 9 -1.79 1 2 0 21 273.42 3 ↓

Analogs

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Popular Name: (5R)-7-cyclohexyl-N-ethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-cyclohexyl-N-ethyl-1,2,4,…

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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) 4.37 9.66 -32.36 2 2 1 26 274.428 3 ↓
Hi High (pH 8-9.5) 4.37 9.13 -1.89 1 2 0 21 273.42 3 ↓

Analogs

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Popular Name: (5S)-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7,8-dipropoxy-1,2,4,5-tetra…

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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) 0.78 5.64 -45.17 3 4 1 55 280.388 6 ↓
Hi High (pH 8-9.5) 0.78 5.47 -6.1 2 4 0 54 279.38 6 ↓

Analogs

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Popular Name: (5R)-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7,8-dipropoxy-1,2,4,5-tetra…

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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) 0.78 5.64 -45.15 3 4 1 55 280.388 6 ↓
Hi High (pH 8-9.5) 0.78 5.46 -6.01 2 4 0 54 279.38 6 ↓

Analogs

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Popular Name: (5S)-N-methyl-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N-methyl-7,8-dipropoxy-1,2,…

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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) 3.04 7.66 -39.71 2 4 1 44 294.415 7 ↓
Hi High (pH 8-9.5) 3.04 7.08 -5.89 1 4 0 40 293.407 7 ↓

Analogs

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Popular Name: (5R)-N-methyl-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N-methyl-7,8-dipropoxy-1,2,…

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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) 3.04 7.66 -39.7 2 4 1 44 294.415 7 ↓
Hi High (pH 8-9.5) 3.04 6.95 -5.52 1 4 0 40 293.407 7 ↓

Analogs

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Popular Name: (1R)-6,8-diisopropyl-1,2,4,5-tetrahydro-3-benzoxepin-1-amine (1R)-6,8-diisopropyl-1,2,4,5-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 6.27 -39.57 3 2 1 37 248.39 2 ↓
Hi High (pH 8-9.5) 1.86 5.95 -2.58 2 2 0 35 247.382 2 ↓

Analogs

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Popular Name: (1S)-6,8-diisopropyl-1,2,4,5-tetrahydro-3-benzoxepin-1-amine (1S)-6,8-diisopropyl-1,2,4,5-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 6.24 -39.56 3 2 1 37 248.39 2 ↓
Hi High (pH 8-9.5) 1.86 5.87 -2.71 2 2 0 35 247.382 2 ↓

Analogs

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Popular Name: (1R)-6,8-diisopropyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-1-amine (1R)-6,8-diisopropyl-N-methyl-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) 4.11 8.13 -34.47 2 2 1 26 262.417 3 ↓
Hi High (pH 8-9.5) 4.11 7.06 -2.27 1 2 0 21 261.409 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6,8-diisopropyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-1-amine (1S)-6,8-diisopropyl-N-methyl-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) 4.11 8.13 -34.5 2 2 1 26 262.417 3 ↓
Hi High (pH 8-9.5) 4.11 6.76 -2.25 1 2 0 21 261.409 3 ↓

Analogs

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Popular Name: (5S)-N-ethyl-7,9-diisopropyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N-ethyl-7,9-diisopropyl-1,2…

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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) 4.49 8.68 -35.17 2 2 1 26 276.444 4 ↓
Hi High (pH 8-9.5) 4.49 8 -1.94 1 2 0 21 275.436 4 ↓

Analogs

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Popular Name: (5R)-N-ethyl-7,9-diisopropyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N-ethyl-7,9-diisopropyl-1,2…

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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) 4.49 8.68 -35.23 2 2 1 26 276.444 4 ↓
Hi High (pH 8-9.5) 4.49 7.9 -2 1 2 0 21 275.436 4 ↓

Analogs

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Popular Name: (5S)-7-isobutyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-isobutyl-1,2,4,5-tetrahyd…

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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 5.68 -38.91 3 2 1 37 220.336 2 ↓
Hi High (pH 8-9.5) 0.68 5.51 -2.44 2 2 0 35 219.328 2 ↓

Analogs

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Popular Name: (5R)-7-isobutyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-isobutyl-1,2,4,5-tetrahyd…

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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 5.68 -38.72 3 2 1 37 220.336 2 ↓
Hi High (pH 8-9.5) 0.68 5.51 -2.47 2 2 0 35 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-isobutyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-isobutyl-N-methyl-1,2,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 7.7 -33.74 2 2 1 26 234.363 3 ↓
Hi High (pH 8-9.5) 2.93 7.12 -2.22 1 2 0 21 233.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-isobutyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-isobutyl-N-methyl-1,2,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 7.7 -33.58 2 2 1 26 234.363 3 ↓
Hi High (pH 8-9.5) 2.93 6.99 -2.13 1 2 0 21 233.355 3 ↓

Analogs

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Popular Name: (5S)-N-ethyl-7-isobutyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N-ethyl-7-isobutyl-1,2,4,5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 8.53 -32.48 2 2 1 26 248.39 4 ↓
Hi High (pH 8-9.5) 3.31 7.88 -1.87 1 2 0 21 247.382 4 ↓

Analogs

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Popular Name: (5R)-N-ethyl-7-isobutyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N-ethyl-7-isobutyl-1,2,4,5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 8.53 -32.36 2 2 1 26 248.39 4 ↓
Hi High (pH 8-9.5) 3.31 8 -1.99 1 2 0 21 247.382 4 ↓

Analogs

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Popular Name: (5S)-7-isobutyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-isobutyl-N-propyl-1,2,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 9.3 -32.91 2 2 1 26 262.417 5 ↓
Hi High (pH 8-9.5) 3.81 8.63 -1.79 1 2 0 21 261.409 5 ↓

Analogs

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Popular Name: (5R)-7-isobutyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-isobutyl-N-propyl-1,2,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 9.3 -32.84 2 2 1 26 262.417 5 ↓
Hi High (pH 8-9.5) 3.81 8.76 -1.87 1 2 0 21 261.409 5 ↓

Analogs

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Popular Name: (5S)-7-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-butyl-1,2,4,5-tetrahydro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 6 -38.71 3 2 1 37 220.336 3 ↓
Hi High (pH 8-9.5) 1.24 5.83 -2.59 2 2 0 35 219.328 3 ↓

Analogs

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Popular Name: (5R)-7-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-butyl-1,2,4,5-tetrahydro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 6 -38.72 3 2 1 37 220.336 3 ↓
Hi High (pH 8-9.5) 1.24 5.82 -2.59 2 2 0 35 219.328 3 ↓

Analogs

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Popular Name: (5S)-7-butyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-butyl-N-methyl-1,2,4,5-te…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 8.02 -33.51 2 2 1 26 234.363 4 ↓
Hi High (pH 8-9.5) 3.50 7.44 -2.37 1 2 0 21 233.355 4 ↓

Analogs

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Popular Name: (5R)-7-butyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-butyl-N-methyl-1,2,4,5-te…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 8.02 -33.5 2 2 1 26 234.363 4 ↓
Hi High (pH 8-9.5) 3.50 7.31 -2.21 1 2 0 21 233.355 4 ↓

Analogs

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Popular Name: (5S)-7-butyl-N-ethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-butyl-N-ethyl-1,2,4,5-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 8.85 -32.25 2 2 1 26 248.39 5 ↓
Hi High (pH 8-9.5) 3.87 8.32 -2.07 1 2 0 21 247.382 5 ↓

Analogs

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Popular Name: (5R)-7-butyl-N-ethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-butyl-N-ethyl-1,2,4,5-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 8.85 -32.27 2 2 1 26 248.39 5 ↓
Hi High (pH 8-9.5) 3.87 8.19 -1.99 1 2 0 21 247.382 5 ↓

Analogs

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Popular Name: (5S)-7-butyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-butyl-N-propyl-1,2,4,5-te…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.38 9.61 -32.74 2 2 1 26 262.417 6 ↓
Hi High (pH 8-9.5) 4.38 9.07 -2.02 1 2 0 21 261.409 6 ↓

Analogs

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Popular Name: (5R)-7-butyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-butyl-N-propyl-1,2,4,5-te…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.38 9.61 -32.73 2 2 1 26 262.417 6 ↓
Hi High (pH 8-9.5) 4.38 8.94 -1.92 1 2 0 21 261.409 6 ↓

Analogs

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Popular Name: (5S)-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7,9-dimethyl-1,2,4,5-tetrah…

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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) 0.20 3.79 -39.31 3 2 1 37 192.282 0 ↓
Hi High (pH 8-9.5) 0.20 3.38 -3.41 2 2 0 35 191.274 0 ↓

Analogs

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Popular Name: (5R)-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7,9-dimethyl-1,2,4,5-tetrah…

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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) 0.20 3.76 -39.4 3 2 1 37 192.282 0 ↓
Hi High (pH 8-9.5) 0.20 3.46 -3.34 2 2 0 35 191.274 0 ↓

Analogs

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Popular Name: (5S)-N,7,9-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N,7,9-trimethyl-1,2,4,5-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 5.67 -34.22 2 2 1 26 206.309 1 ↓
Hi High (pH 8-9.5) 2.46 4.29 -2.93 1 2 0 21 205.301 1 ↓

Analogs

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Popular Name: (5R)-N,7,9-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N,7,9-trimethyl-1,2,4,5-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 5.65 -34.33 2 2 1 26 206.309 1 ↓
Hi High (pH 8-9.5) 2.46 4.59 -2.93 1 2 0 21 205.301 1 ↓

Analogs

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Popular Name: (5S)-N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N-ethyl-7,9-dimethyl-1,2,4,…

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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 6.2 -34.88 2 2 1 26 220.336 2 ↓
Hi High (pH 8-9.5) 2.83 5.52 -2.62 1 2 0 21 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N-ethyl-7,9-dimethyl-1,2,4,…

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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 6.24 -34.92 2 2 1 26 220.336 2 ↓
Hi High (pH 8-9.5) 2.83 5.45 -2.64 1 2 0 21 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7,9-dimethyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7,9-dimethyl-N-propyl-1,2,4…

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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) 3.34 6.95 -35.44 2 2 1 26 234.363 3 ↓
Hi High (pH 8-9.5) 3.34 6.28 -2.54 1 2 0 21 233.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7,9-dimethyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7,9-dimethyl-N-propyl-1,2,4…

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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) 3.34 6.99 -35.42 2 2 1 26 234.363 3 ↓
Hi High (pH 8-9.5) 3.34 6.21 -2.53 1 2 0 21 233.355 3 ↓

Analogs

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Popular Name: (1R)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-1-amine (1R)-6,9-dimethyl-1,2,4,5-tetrah…

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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) 0.20 3.54 -41.21 3 2 1 37 192.282 0 ↓
Hi High (pH 8-9.5) 0.20 3.35 -3.37 2 2 0 35 191.274 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-1-amine (1S)-6,9-dimethyl-1,2,4,5-tetrah…

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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) 0.20 3.59 -41.52 3 2 1 37 192.282 0 ↓
Hi High (pH 8-9.5) 0.20 3.49 -3.18 2 2 0 35 191.274 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,6,9-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-1-amine (1R)-N,6,9-trimethyl-1,2,4,5-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 5.31 -35.73 2 2 1 26 206.309 1 ↓
Hi High (pH 8-9.5) 2.46 4.45 -2.88 1 2 0 21 205.301 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N,6,9-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-1-amine (1S)-N,6,9-trimethyl-1,2,4,5-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 5.28 -29.32 2 2 0 26 206.309 1 ↓
Hi High (pH 8-9.5) 2.46 5.36 -3.08 1 2 0 21 205.301 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-ethyl-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N-ethyl-6,9-dimethyl-1,2,4,…

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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 6.06 -34.32 2 2 1 26 220.336 2 ↓
Hi High (pH 8-9.5) 2.83 5.76 -2.73 1 2 0 21 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-ethyl-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N-ethyl-6,9-dimethyl-1,2,4,…

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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 6.43 -31.4 2 2 1 26 220.336 2 ↓
Hi High (pH 8-9.5) 2.83 5.23 -2.78 1 2 0 21 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-6,9-dimethyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-6,9-dimethyl-N-propyl-1,2,4…

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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) 3.34 6.83 -34.91 2 2 1 26 234.363 3 ↓
Hi High (pH 8-9.5) 3.34 6.51 -2.63 1 2 0 21 233.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-6,9-dimethyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-6,9-dimethyl-N-propyl-1,2,4…

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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) 3.34 7.2 -31.83 2 2 1 26 234.363 3 ↓
Hi High (pH 8-9.5) 3.34 6 -2.7 1 2 0 21 233.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-methyl-1,2,4,5-tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.17 3.67 -38.56 3 2 1 37 178.255 0 ↓
Hi High (pH 8-9.5) -0.17 3.5 -2.99 2 2 0 35 177.247 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-methyl-1,2,4,5-tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.17 3.67 -38.54 3 2 1 37 178.255 0 ↓
Hi High (pH 8-9.5) -0.17 3.5 -2.95 2 2 0 35 177.247 0 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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