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Analogs

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Popular Name: (4R,5R)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(5-bromo-2,3-d…

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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 3.34 -58.84 3 5 1 66 328.186 1 ↓
Hi High (pH 8-9.5) 0.68 3.04 -10.44 2 5 0 65 327.178 1 ↓

Analogs

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Popular Name: (4R,5S)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(5-bromo-2,3-d…

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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 3.08 -64.34 3 5 1 66 328.186 1 ↓
Hi High (pH 8-9.5) 0.68 2.79 -10.37 2 5 0 65 327.178 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(5-bromo-2,3-d…

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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 3.19 -62.71 3 5 1 66 328.186 1 ↓
Hi High (pH 8-9.5) 0.68 2.89 -11.74 2 5 0 65 327.178 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(5-bromo-2,3-d…

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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 3.33 -54.18 3 5 1 66 328.186 1 ↓
Hi High (pH 8-9.5) 0.68 3.07 -11.72 2 5 0 65 327.178 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(2,3-dihydro-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) -0.25 2.69 -55.81 3 5 1 66 249.29 1 ↓
Hi High (pH 8-9.5) -0.25 2.39 -9.61 2 5 0 65 248.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(2,3-dihydro-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) -0.25 2.41 -61.17 3 5 1 66 249.29 1 ↓
Hi High (pH 8-9.5) -0.25 2.12 -9.9 2 5 0 65 248.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(2,3-dihydro-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) -0.25 2.53 -59.69 3 5 1 66 249.29 1 ↓
Hi High (pH 8-9.5) -0.25 2.23 -10.67 2 5 0 65 248.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(2,3-dihydro-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) -0.25 2.66 -52.84 3 5 1 66 249.29 1 ↓
Hi High (pH 8-9.5) -0.25 2.4 -10.6 2 5 0 65 248.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(5-chloro-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) 0.55 3.22 -59.01 3 5 1 66 283.735 1 ↓
Hi High (pH 8-9.5) 0.55 2.92 -10.54 2 5 0 65 282.727 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(5-chloro-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) 0.55 2.96 -64.53 3 5 1 66 283.735 1 ↓
Hi High (pH 8-9.5) 0.55 2.67 -10.54 2 5 0 65 282.727 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(5-chloro-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) 0.55 3.07 -62.88 3 5 1 66 283.735 1 ↓
Hi High (pH 8-9.5) 0.55 2.77 -11.82 2 5 0 65 282.727 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(5-chloro-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) 0.55 3.21 -54.39 3 5 1 66 283.735 1 ↓
Hi High (pH 8-9.5) 0.55 2.95 -11.88 2 5 0 65 282.727 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(5-bromo-2,3-d…

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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) 1.06 4.32 -58.98 3 5 1 66 342.213 2 ↓
Hi High (pH 8-9.5) 1.06 4.03 -10.23 2 5 0 65 341.205 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(5-bromo-2,3-d…

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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) 1.06 3.93 -63.62 3 5 1 66 342.213 2 ↓
Hi High (pH 8-9.5) 1.06 3.64 -10.22 2 5 0 65 341.205 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(5-bromo-2,3-d…

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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) 1.06 4.17 -62.78 3 5 1 66 342.213 2 ↓
Hi High (pH 8-9.5) 1.06 3.88 -11.71 2 5 0 65 341.205 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(5-bromo-2,3-d…

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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) 1.06 4.28 -54.27 3 5 1 66 342.213 2 ↓
Hi High (pH 8-9.5) 1.06 4.04 -11.52 2 5 0 65 341.205 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(2,3-dihydro-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) 0.12 3.67 -55.87 3 5 1 66 263.317 2 ↓
Hi High (pH 8-9.5) 0.12 3.38 -9.49 2 5 0 65 262.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(2,3-dihydro-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) 0.12 3.27 -60.68 3 5 1 66 263.317 2 ↓
Hi High (pH 8-9.5) 0.12 2.98 -9.72 2 5 0 65 262.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(2,3-dihydro-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) 0.12 3.51 -59.69 3 5 1 66 263.317 2 ↓
Hi High (pH 8-9.5) 0.12 3.22 -10.66 2 5 0 65 262.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(2,3-dihydro-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) 0.12 3.6 -52.76 3 5 1 66 263.317 2 ↓
Hi High (pH 8-9.5) 0.12 3.38 -10.37 2 5 0 65 262.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(5-chloro-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) 0.93 4.2 -59.11 3 5 1 66 297.762 2 ↓
Hi High (pH 8-9.5) 0.93 3.91 -10.42 2 5 0 65 296.754 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(5-chloro-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) 0.93 3.8 -63.74 3 5 1 66 297.762 2 ↓
Hi High (pH 8-9.5) 0.93 3.51 -10.32 2 5 0 65 296.754 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(5-chloro-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) 0.93 4.05 -62.97 3 5 1 66 297.762 2 ↓
Hi High (pH 8-9.5) 0.93 3.76 -11.85 2 5 0 65 296.754 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(5-chloro-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) 0.93 4.15 -54.49 3 5 1 66 297.762 2 ↓
Hi High (pH 8-9.5) 0.93 3.91 -11.64 2 5 0 65 296.754 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(5-bromo-2,3-d…

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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) 1.56 5.08 -59.32 3 5 1 66 356.24 3 ↓
Hi High (pH 8-9.5) 1.56 4.79 -10.17 2 5 0 65 355.232 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(5-bromo-2,3-d…

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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) 1.56 4.69 -63.89 3 5 1 66 356.24 3 ↓
Hi High (pH 8-9.5) 1.56 4.4 -10.11 2 5 0 65 355.232 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(5-bromo-2,3-d…

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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) 1.56 4.93 -63.28 3 5 1 66 356.24 3 ↓
Hi High (pH 8-9.5) 1.56 4.64 -11.66 2 5 0 65 355.232 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(5-bromo-2,3-d…

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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) 1.56 5.04 -54.44 3 5 1 66 356.24 3 ↓
Hi High (pH 8-9.5) 1.56 4.78 -11.45 2 5 0 65 355.232 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(2,3-dihydro-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) 0.63 4.43 -56.1 3 5 1 66 277.344 3 ↓
Hi High (pH 8-9.5) 0.63 4.14 -9.38 2 5 0 65 276.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(2,3-dihydro-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) 0.63 4.03 -60.88 3 5 1 66 277.344 3 ↓
Hi High (pH 8-9.5) 0.63 3.74 -9.63 2 5 0 65 276.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(2,3-dihydro-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) 0.63 4.27 -60.16 3 5 1 66 277.344 3 ↓
Hi High (pH 8-9.5) 0.63 3.98 -10.56 2 5 0 65 276.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(2,3-dihydro-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) 0.63 4.37 -52.88 3 5 1 66 277.344 3 ↓
Hi High (pH 8-9.5) 0.63 4.11 -10.28 2 5 0 65 276.336 3 ↓

Analogs

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Popular Name: (4R,5R)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(5-chloro-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) 1.43 4.95 -59.38 3 5 1 66 311.789 3 ↓
Hi High (pH 8-9.5) 1.43 4.66 -10.32 2 5 0 65 310.781 3 ↓

Analogs

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Popular Name: (4R,5S)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(5-chloro-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) 1.43 4.57 -64.06 3 5 1 66 311.789 3 ↓
Hi High (pH 8-9.5) 1.43 4.28 -10.25 2 5 0 65 310.781 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(5-chloro-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) 1.43 4.8 -63.55 3 5 1 66 311.789 3 ↓
Hi High (pH 8-9.5) 1.43 4.51 -11.75 2 5 0 65 310.781 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(5-chloro-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) 1.43 4.92 -54.62 3 5 1 66 311.789 3 ↓
Hi High (pH 8-9.5) 1.43 4.66 -11.58 2 5 0 65 310.781 3 ↓

Analogs

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Popular Name: (4R,5R)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(5-bromo-2,3-d…

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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) 1.36 4.87 -58.72 3 5 1 66 356.24 2 ↓
Hi High (pH 8-9.5) 1.36 4.57 -9.86 2 5 0 65 355.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(5-bromo-2,3-d…

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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) 1.36 4.4 -63.7 3 5 1 66 356.24 2 ↓
Hi High (pH 8-9.5) 1.36 4.4 -9.66 2 5 0 65 355.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(5-bromo-2,3-d…

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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) 1.36 4.71 -62.99 3 5 1 66 356.24 2 ↓
Hi High (pH 8-9.5) 1.36 4.42 -11.17 2 5 0 65 355.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(5-bromo-2,3-d…

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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) 1.36 4.85 -58.68 3 5 1 66 356.24 2 ↓
Hi High (pH 8-9.5) 1.36 4.37 -10.8 2 5 0 65 355.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(2,3-dihydro-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) 0.42 4.22 -55.46 3 5 1 66 277.344 2 ↓
Hi High (pH 8-9.5) 0.42 3.92 -8.99 2 5 0 65 276.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(2,3-dihydro-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) 0.42 3.73 -60.51 3 5 1 66 277.344 2 ↓
Hi High (pH 8-9.5) 0.42 3.74 -8.8 2 5 0 65 276.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(2,3-dihydro-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) 0.42 4.06 -59.76 3 5 1 66 277.344 2 ↓
Hi High (pH 8-9.5) 0.42 3.76 -10.09 2 5 0 65 276.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(2,3-dihydro-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) 0.42 4.19 -55.47 3 5 1 66 277.344 2 ↓
Hi High (pH 8-9.5) 0.42 3.72 -9.74 2 5 0 65 276.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(5-chloro-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) 1.23 4.76 -58.9 3 5 1 66 311.789 2 ↓
Hi High (pH 8-9.5) 1.23 4.46 -9.99 2 5 0 65 310.781 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(5-chloro-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) 1.23 4.27 -63.87 3 5 1 66 311.789 2 ↓
Hi High (pH 8-9.5) 1.23 4.28 -9.8 2 5 0 65 310.781 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(5-chloro-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) 1.23 4.59 -63.16 3 5 1 66 311.789 2 ↓
Hi High (pH 8-9.5) 1.23 4.29 -11.31 2 5 0 65 310.781 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(5-chloro-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) 1.23 4.73 -58.84 3 5 1 66 311.789 2 ↓
Hi High (pH 8-9.5) 1.23 4.25 -10.96 2 5 0 65 310.781 2 ↓

Analogs

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Popular Name: (4R,5R)-4-amino-1-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (4R,5R)-4-amino-1-tert-butyl-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) 0.93 4.4 -54.75 3 5 1 66 291.371 2 ↓
Hi High (pH 8-9.5) 0.93 4.09 -8.46 2 5 0 65 290.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-1-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (4R,5S)-4-amino-1-tert-butyl-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) 0.93 4.23 -59.16 3 5 1 66 291.371 2 ↓
Hi High (pH 8-9.5) 0.93 3.42 -8.97 2 5 0 65 290.363 2 ↓

Parameters Provided:

ring.id = 32215
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 = 32215 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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