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Popular Name: N-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxo-ethyl]phenyl]acetamide N-[4-[2-[(3S)-3-hydroxypyrrolidi…

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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 2.22 -19.63 2 5 0 70 262.309 3 ↓

Analogs

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Popular Name: N-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxo-ethyl]phenyl]acetamide N-[4-[2-[(3R)-3-hydroxypyrrolidi…

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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 2.21 -20.09 2 5 0 70 262.309 3 ↓

Analogs

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Popular Name: 2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone 2-[4-(difluoromethoxy)phenyl]-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) 1.57 2.91 -15.07 1 4 0 50 271.263 4 ↓

Analogs

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Popular Name: 2-[4-(difluoromethoxy)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone 2-[4-(difluoromethoxy)phenyl]-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) 1.57 2.89 -15.71 1 4 0 50 271.263 4 ↓

Analogs

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Popular Name: (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-hydroxy-2-phenyl-ethanone (2S)-1-[(3R)-3-(aminomethyl)pyrr…

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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) -0.22 2.29 -56.3 4 4 1 68 235.307 3 ↓

Analogs

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Popular Name: (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-hydroxy-2-phenyl-ethanone (2R)-1-[(3R)-3-(aminomethyl)pyrr…

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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) -0.22 2.39 -56.06 4 4 1 68 235.307 3 ↓

Analogs

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Popular Name: (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-hydroxy-2-phenyl-ethanone (2S)-1-[(3S)-3-(aminomethyl)pyrr…

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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) -0.22 2.29 -56.48 4 4 1 68 235.307 3 ↓

Analogs

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Popular Name: (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-hydroxy-2-phenyl-ethanone (2R)-1-[(3S)-3-(aminomethyl)pyrr…

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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) -0.22 2.39 -56.06 4 4 1 68 235.307 3 ↓

Analogs

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Popular Name: 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone 1-[(3R)-3-(aminomethyl)pyrrolidi…

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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) 0.27 1.81 -57.02 4 4 1 68 235.307 3 ↓

Analogs

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Popular Name: 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone 1-[(3S)-3-(aminomethyl)pyrrolidi…

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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) 0.27 1.81 -56.87 4 4 1 68 235.307 3 ↓

Analogs

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Popular Name: 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenyl)ethanone 1-[(3R)-3-(aminomethyl)pyrrolidi…

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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 5.28 -55.82 3 3 1 48 298.204 3 ↓

Analogs

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Popular Name: 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenyl)ethanone 1-[(3S)-3-(aminomethyl)pyrrolidi…

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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 5.28 -55.64 3 3 1 48 298.204 3 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-1-pyrrolidin-1-yl-propan-1-one (2R)-2-amino-2-phenyl-1-pyrrolid…

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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) 1.50 4.51 -8 2 3 0 46 218.3 2 ↓
Mid Mid (pH 6-8) 1.50 4.65 -48.38 3 3 1 48 219.308 2 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-1-pyrrolidin-1-yl-propan-1-one (2S)-2-amino-2-phenyl-1-pyrrolid…

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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) 1.50 4.41 -8.09 2 3 0 46 218.3 2 ↓
Mid Mid (pH 6-8) 1.50 4.65 -48.2 3 3 1 48 219.308 2 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-2-phenyl-propanoyl]pyrrolidine-2-carboxamide (2R)-1-[(2R)-2-amino-2-phenyl-pr…

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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 1.53 -17.45 4 5 0 89 261.325 3 ↓
Mid Mid (pH 6-8) 0.78 2.39 -49.32 5 5 1 91 262.333 3 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-amino-2-phenyl-propanoyl]pyrrolidine-2-carboxamide (2R)-1-[(2S)-2-amino-2-phenyl-pr…

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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 2.05 -16.37 4 5 0 89 261.325 3 ↓
Mid Mid (pH 6-8) 0.78 2.21 -54.97 5 5 1 91 262.333 3 ↓

Analogs

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Popular Name: (2S)-1-[(2R)-2-amino-2-phenyl-propanoyl]pyrrolidine-2-carboxamide (2S)-1-[(2R)-2-amino-2-phenyl-pr…

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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 2.28 -18.01 4 5 0 89 261.325 3 ↓
Mid Mid (pH 6-8) 0.78 2.23 -56.44 5 5 1 91 262.333 3 ↓

Analogs

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Popular Name: (2S)-1-[(2S)-2-amino-2-phenyl-propanoyl]pyrrolidine-2-carboxamide (2S)-1-[(2S)-2-amino-2-phenyl-pr…

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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 1.84 -13.95 4 5 0 89 261.325 3 ↓
Mid Mid (pH 6-8) 0.78 1.98 -44.64 5 5 1 91 262.333 3 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-2-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(2R)-2-amino-2-phenyl-pr…

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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) 0.40 4.42 -17.17 2 5 0 67 289.379 3 ↓
Mid Mid (pH 6-8) 0.40 5.57 -49.62 3 5 1 68 290.387 3 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-amino-2-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(2S)-2-amino-2-phenyl-pr…

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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) 0.40 4.33 -16.3 2 5 0 67 289.379 3 ↓
Mid Mid (pH 6-8) 0.40 5.39 -56.15 3 5 1 68 290.387 3 ↓

Analogs

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Popular Name: (2S)-1-[(2R)-2-amino-2-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(2R)-2-amino-2-phenyl-pr…

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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) 0.40 5.42 -18.83 2 5 0 67 289.379 3 ↓
Mid Mid (pH 6-8) 0.40 5.39 -57.5 3 5 1 68 290.387 3 ↓

Analogs

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Popular Name: (2S)-1-[(2S)-2-amino-2-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(2S)-2-amino-2-phenyl-pr…

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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) 0.40 4.98 -14.55 2 5 0 67 289.379 3 ↓
Mid Mid (pH 6-8) 0.40 5.13 -44.8 3 5 1 68 290.387 3 ↓

Analogs

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Popular Name: methyl methyl

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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 5.37 -14.59 2 5 0 73 276.336 4 ↓
Mid Mid (pH 6-8) 1.36 5.99 -49.39 3 5 1 74 277.344 4 ↓

Analogs

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Popular Name: methyl methyl

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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 5.66 -13.5 2 5 0 73 276.336 4 ↓
Mid Mid (pH 6-8) 1.36 5.82 -53.96 3 5 1 74 277.344 4 ↓

Analogs

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Popular Name: methyl methyl

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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 5.89 -13.12 2 5 0 73 276.336 4 ↓
Mid Mid (pH 6-8) 1.36 5.47 -52.74 3 5 1 74 277.344 4 ↓

Analogs

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Popular Name: methyl methyl

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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 5.45 -12.39 2 5 0 73 276.336 4 ↓
Mid Mid (pH 6-8) 1.36 5.7 -48.39 3 5 1 74 277.344 4 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-2-phenyl-propanoyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[(2R)-2-amino-2-phenyl-pr…

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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) 0.60 3.02 -17.83 3 5 0 75 275.352 3 ↓
Mid Mid (pH 6-8) 0.60 3.86 -49.36 4 5 1 77 276.36 3 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-amino-2-phenyl-propanoyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[(2S)-2-amino-2-phenyl-pr…

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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) 0.60 3.52 -16.69 3 5 0 75 275.352 3 ↓
Mid Mid (pH 6-8) 0.60 3.68 -55.27 4 5 1 77 276.36 3 ↓

Analogs

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Popular Name: (2S)-1-[(2R)-2-amino-2-phenyl-propanoyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[(2R)-2-amino-2-phenyl-pr…

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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) 0.60 3.81 -18.43 3 5 0 75 275.352 3 ↓
Mid Mid (pH 6-8) 0.60 3.76 -56.67 4 5 1 77 276.36 3 ↓

Analogs

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Popular Name: (2S)-1-[(2S)-2-amino-2-phenyl-propanoyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[(2S)-2-amino-2-phenyl-pr…

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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) 0.60 3.36 -14.21 3 5 0 75 275.352 3 ↓
Mid Mid (pH 6-8) 0.60 3.5 -44.57 4 5 1 77 276.36 3 ↓

Analogs

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Popular Name: (2R)-2-amino-1-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-propan-1-one (2R)-2-amino-1-[(2R)-2-methylpyr…

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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 4.81 -6.85 2 3 0 46 232.327 2 ↓
Mid Mid (pH 6-8) 1.84 5 -44.99 3 3 1 48 233.335 2 ↓

Analogs

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Popular Name: (2R)-2-amino-1-[(2S)-2-methylpyrrolidin-1-yl]-2-phenyl-propan-1-one (2R)-2-amino-1-[(2S)-2-methylpyr…

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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 4.8 -6.72 2 3 0 46 232.327 2 ↓
Mid Mid (pH 6-8) 1.84 4.99 -45.03 3 3 1 48 233.335 2 ↓

Analogs

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Popular Name: (2S)-2-amino-1-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-propan-1-one (2S)-2-amino-1-[(2R)-2-methylpyr…

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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 4.89 -9.01 2 3 0 46 232.327 2 ↓
Mid Mid (pH 6-8) 1.84 5.23 -48.24 3 3 1 48 233.335 2 ↓

Analogs

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Popular Name: (2S)-2-amino-1-[(2S)-2-methylpyrrolidin-1-yl]-2-phenyl-propan-1-one (2S)-2-amino-1-[(2S)-2-methylpyr…

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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 4.88 -8.66 2 3 0 46 232.327 2 ↓
Mid Mid (pH 6-8) 1.84 5.24 -48.08 3 3 1 48 233.335 2 ↓

Analogs

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Popular Name: (2R)-2-amino-1-[(2R)-2-ethylpyrrolidin-1-yl]-2-phenyl-propan-1-one (2R)-2-amino-1-[(2R)-2-ethylpyrr…

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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) 2.37 5.48 -5.15 2 3 0 46 246.354 3 ↓
Mid Mid (pH 6-8) 2.37 5.64 -44.01 3 3 1 48 247.362 3 ↓

Analogs

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Popular Name: (2R)-2-amino-1-[(2S)-2-ethylpyrrolidin-1-yl]-2-phenyl-propan-1-one (2R)-2-amino-1-[(2S)-2-ethylpyrr…

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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) 2.37 5.64 -6.47 2 3 0 46 246.354 3 ↓
Mid Mid (pH 6-8) 2.37 5.83 -47.48 3 3 1 48 247.362 3 ↓

Analogs

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Popular Name: (2S)-2-amino-1-[(2R)-2-ethylpyrrolidin-1-yl]-2-phenyl-propan-1-one (2S)-2-amino-1-[(2R)-2-ethylpyrr…

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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) 2.37 5.6 -7.39 2 3 0 46 246.354 3 ↓
Mid Mid (pH 6-8) 2.37 5.88 -47.14 3 3 1 48 247.362 3 ↓

Analogs

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Popular Name: (2S)-2-amino-1-[(2S)-2-ethylpyrrolidin-1-yl]-2-phenyl-propan-1-one (2S)-2-amino-1-[(2S)-2-ethylpyrr…

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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) 2.37 5.91 -7.97 2 3 0 46 246.354 3 ↓
Mid Mid (pH 6-8) 2.37 5.61 -44.16 3 3 1 48 247.362 3 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-2-phenyl-propanoyl]pyrrolidine-2-carboxylic (2R)-1-[(2R)-2-amino-2-phenyl-pr…

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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) -0.72 5.07 -62.77 2 5 -1 86 261.301 3 ↓
Mid Mid (pH 6-8) -0.72 5.35 -72.96 3 5 0 88 262.309 3 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-amino-2-phenyl-propanoyl]pyrrolidine-2-carboxylic (2R)-1-[(2S)-2-amino-2-phenyl-pr…

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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) -0.72 5 -62.8 2 5 -1 86 261.301 3 ↓
Mid Mid (pH 6-8) -0.72 5.14 -84.15 3 5 0 88 262.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2R)-2-amino-2-phenyl-propanoyl]pyrrolidine-2-carboxylic (2S)-1-[(2R)-2-amino-2-phenyl-pr…

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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) -0.72 5.43 -59.06 2 5 -1 86 261.301 3 ↓
Mid Mid (pH 6-8) -0.72 5.08 -81.86 3 5 0 88 262.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S)-2-amino-2-phenyl-propanoyl]pyrrolidine-2-carboxylic (2S)-1-[(2S)-2-amino-2-phenyl-pr…

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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) -0.72 5.09 -57.78 2 5 -1 86 261.301 3 ↓
Mid Mid (pH 6-8) -0.72 5.28 -68.91 3 5 0 88 262.309 3 ↓

Analogs

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Popular Name: (2R,4R)-1-[(2R)-2-amino-2-phenyl-propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-[(2R)-2-amino-2-phenyl…

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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) -1.63 1.74 -60.01 3 6 -1 107 277.3 3 ↓
Mid Mid (pH 6-8) -1.63 1.95 -74.36 4 6 0 108 278.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[(2S)-2-amino-2-phenyl-propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-[(2S)-2-amino-2-phenyl…

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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) -1.63 1.94 -60.55 3 6 -1 107 277.3 3 ↓
Mid Mid (pH 6-8) -1.63 1.76 -88.33 4 6 0 108 278.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[(2R)-2-amino-2-phenyl-propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-[(2R)-2-amino-2-phenyl…

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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) -1.63 1.76 -62.22 3 6 -1 107 277.3 3 ↓
Mid Mid (pH 6-8) -1.63 1.96 -77.51 4 6 0 108 278.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[(2S)-2-amino-2-phenyl-propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-[(2S)-2-amino-2-phenyl…

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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) -1.63 1.94 -61.78 3 6 -1 107 277.3 3 ↓
Mid Mid (pH 6-8) -1.63 1.76 -85.57 4 6 0 108 278.308 3 ↓

Analogs

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Popular Name: (2R,4R)-1-[(2R)-2-amino-2-phenyl-propanoyl]-4-methoxy-pyrrolidine-2-carboxylic (2R,4R)-1-[(2R)-2-amino-2-phenyl…

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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) -1.02 4.04 -61.57 2 6 -1 96 291.327 4 ↓
Mid Mid (pH 6-8) -1.02 4.31 -71.09 3 6 0 97 292.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[(2S)-2-amino-2-phenyl-propanoyl]-4-methoxy-pyrrolidine-2-carboxylic (2R,4R)-1-[(2S)-2-amino-2-phenyl…

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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) -1.02 3.98 -62.57 2 6 -1 96 291.327 4 ↓
Mid Mid (pH 6-8) -1.02 4.12 -85.48 3 6 0 97 292.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[(2R)-2-amino-2-phenyl-propanoyl]-4-methoxy-pyrrolidine-2-carboxylic (2R,4S)-1-[(2R)-2-amino-2-phenyl…

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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) -1.02 4.04 -64.1 2 6 -1 96 291.327 4 ↓
Mid Mid (pH 6-8) -1.02 4.32 -74.68 3 6 0 97 292.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[(2S)-2-amino-2-phenyl-propanoyl]-4-methoxy-pyrrolidine-2-carboxylic (2R,4S)-1-[(2S)-2-amino-2-phenyl…

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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) -1.02 3.97 -62.49 2 6 -1 96 291.327 4 ↓
Mid Mid (pH 6-8) -1.02 4.12 -80.74 3 6 0 97 292.335 4 ↓

Parameters Provided:

ring.id = 8616
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 = 8616 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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