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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethyl]aniline 4-[2-[(3S)-3-(1-piperidyl)pyrrol…

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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) 2.28 6.8 -32.25 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 2.28 4.64 -2.86 2 3 0 32 273.424 4 ↓
Mid Mid (pH 6-8) 2.28 9.27 -109.31 4 3 2 35 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]ethyl]aniline 4-[2-[(3R)-3-(1-piperidyl)pyrrol…

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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) 2.28 6.85 -32.65 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 2.28 4.68 -2.71 2 3 0 32 273.424 4 ↓
Mid Mid (pH 6-8) 2.28 9.22 -108.6 4 3 2 35 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-aminophenyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1S)-1-(3-aminophenyl)-2-[(3S)-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) 1.26 6.37 -110.37 5 4 2 55 291.439 4 ↓
Hi High (pH 8-9.5) 1.26 4.2 -36.79 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 1.26 3.8 -34.44 4 4 1 54 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-aminophenyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1R)-1-(3-aminophenyl)-2-[(3S)-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) 1.26 6.49 -110.49 5 4 2 55 291.439 4 ↓
Hi High (pH 8-9.5) 1.26 4.33 -36.76 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 1.26 3.95 -33.43 4 4 1 54 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-aminophenyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1S)-1-(2-aminophenyl)-2-[(3S)-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) 1.65 6.52 -111.56 5 4 2 55 291.439 4 ↓
Hi High (pH 8-9.5) 1.65 4.35 -37.49 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 1.65 3.97 -34.52 4 4 1 54 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-aminophenyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1R)-1-(2-aminophenyl)-2-[(3S)-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) 1.65 6.35 -111.41 5 4 2 55 291.439 4 ↓
Hi High (pH 8-9.5) 1.65 4.18 -37.13 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 1.65 3.78 -35.27 4 4 1 54 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-aminophenyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1S)-1-(4-aminophenyl)-2-[(3S)-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) 1.29 6.16 -109.41 5 4 2 55 291.439 4 ↓
Hi High (pH 8-9.5) 1.29 4 -36.21 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 1.29 3.63 -33.86 4 4 1 54 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-aminophenyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1R)-1-(4-aminophenyl)-2-[(3S)-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) 1.29 6.5 -109.68 5 4 2 55 291.439 4 ↓
Hi High (pH 8-9.5) 1.29 4.34 -36.36 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 1.29 3.96 -33.19 4 4 1 54 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethyl]aniline 2-[2-[(3S)-3-(1-piperidyl)pyrrol…

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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) 2.64 6.9 -32.99 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 2.64 4.74 -2.8 2 3 0 32 273.424 4 ↓
Mid Mid (pH 6-8) 2.64 9.37 -111.98 4 3 2 35 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]ethyl]aniline 2-[2-[(3R)-3-(1-piperidyl)pyrrol…

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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) 2.64 6.89 -33.47 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 2.64 4.75 -2.49 2 3 0 32 273.424 4 ↓
Mid Mid (pH 6-8) 2.64 9.37 -111.08 4 3 2 35 275.44 4 ↓

Analogs

44685262
44685262
44685265
44685265
44685268
44685268
44685270
44685270
45650771
45650771

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-phenyl-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine (2S)-2-phenyl-3-[(3S)-3-(1-piper…

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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 6.98 -95.03 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 2.27 4.82 -49.38 3 3 1 34 288.459 5 ↓
Lo Low (pH 4.5-6) 2.27 9.2 -211.14 5 3 3 37 290.475 5 ↓

Analogs

44685262
44685262
44685265
44685265
44685268
44685268
44685270
44685270
45650771
45650771

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-phenyl-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine (2R)-2-phenyl-3-[(3S)-3-(1-piper…

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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 7.06 -92.05 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 2.27 4.91 -40.49 3 3 1 34 288.459 5 ↓
Lo Low (pH 4.5-6) 2.27 9.2 -214.89 5 3 3 37 290.475 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine (2S)-3-phenyl-2-[(3S)-3-(1-piper…

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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) 2.00 7.37 -113.23 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 2.00 5.17 -44.99 3 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine (2R)-3-phenyl-2-[(3S)-3-(1-piper…

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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) 2.00 7.38 -108.25 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 2.00 5.23 -48.1 3 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (1R)-N-methyl-1-phenyl-2-[(3S)-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) 2.77 8.09 -88.52 3 3 2 24 289.467 5 ↓
Hi High (pH 8-9.5) 2.77 7.21 -32.81 2 3 1 20 288.459 5 ↓
Hi High (pH 8-9.5) 2.77 5.05 -1.71 1 3 0 19 287.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (1S)-N-methyl-1-phenyl-2-[(3S)-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) 2.77 8.66 -91.19 3 3 2 24 289.467 5 ↓
Hi High (pH 8-9.5) 2.77 6.95 -31.15 2 3 1 20 288.459 5 ↓
Hi High (pH 8-9.5) 2.77 4.8 -2.23 1 3 0 19 287.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(o-tolyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (1S)-1-(o-tolyl)-2-[(3S)-3-(1-pi…

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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) 0.91 7.16 -99.86 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 0.91 6.79 -34.86 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.91 4.62 -1.92 2 3 0 32 287.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(o-tolyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (1R)-1-(o-tolyl)-2-[(3S)-3-(1-pi…

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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) 0.91 7.31 -95.78 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 0.91 5.14 -40.91 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.91 4.41 -2.19 2 3 0 32 287.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(p-tolyl)ethanamine (1S)-2-[(3S)-3-(1-piperidyl)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) 0.96 7.55 -96.82 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 0.96 5.39 -40.03 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.96 7.13 -33.17 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(p-tolyl)ethanamine (1R)-2-[(3S)-3-(1-piperidyl)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) 0.96 7.08 -93.65 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 0.96 7.13 -30.5 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.96 4.97 -2.18 2 3 0 32 287.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine (1R,2S)-1-phenyl-2-[(3S)-3-(1-pi…

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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) 0.84 6.92 -93.15 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 0.84 4.11 -2.07 2 3 0 32 287.451 4 ↓
Hi High (pH 8-9.5) 0.84 4.76 -40.27 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine (1R,2R)-1-phenyl-2-[(3S)-3-(1-pi…

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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) 0.84 6.83 -92.23 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 0.84 4.67 -45.62 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.84 6.49 -32.18 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine (1S,2S)-1-phenyl-2-[(3S)-3-(1-pi…

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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) 0.84 6.82 -94.91 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 0.84 4.66 -44.98 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.84 6.84 -31.15 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine (1S,2R)-1-phenyl-2-[(3S)-3-(1-pi…

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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) 0.84 7.01 -94.87 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 0.84 4.85 -39.75 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.84 6.36 -31.26 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1S)-1-phenyl-2-[(3S)-3-(1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.21 8.29 -110.44 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.21 6.13 -36.71 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.21 5.75 -33.63 2 3 1 28 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1R)-1-phenyl-2-[(3S)-3-(1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.21 8.62 -110.72 3 3 2 29 276.424 4 ↓
Hi High (pH 8-9.5) 2.21 6.46 -36.82 2 3 1 28 275.416 4 ↓
Mid Mid (pH 6-8) 2.21 6.09 -32.95 2 3 1 28 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-phenyl-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-ol (2S)-2-phenyl-1-[(3S)-3-(1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 8.98 -112.58 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.80 6.81 -36.53 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.80 6.94 -34.21 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-phenyl-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-ol (2R)-2-phenyl-1-[(3S)-3-(1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 9.03 -112.58 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.80 6.86 -36.53 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.80 6.91 -33.25 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(o-tolyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1S)-1-(o-tolyl)-2-[(3S)-3-(1-pi…

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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) 2.61 9.03 -112.44 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.61 6.86 -37.53 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.61 6.47 -34.19 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(o-tolyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanol (1R)-1-(o-tolyl)-2-[(3S)-3-(1-pi…

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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) 2.61 8.9 -112.08 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.61 6.73 -37.06 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.61 6.35 -34.77 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(p-tolyl)ethanol (1S)-2-[(3S)-3-(1-piperidyl)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) 2.66 8.97 -110.45 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.66 6.81 -36.6 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.66 6.42 -33.62 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(p-tolyl)ethanol (1R)-2-[(3S)-3-(1-piperidyl)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) 2.66 9.3 -110.77 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.66 7.14 -36.76 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.66 6.76 -32.93 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-ol (1R,2S)-1-phenyl-2-[(3S)-3-(1-pi…

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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) 2.54 8.79 -108.83 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.54 6.62 -34.51 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.54 6.26 -34.09 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-ol (1R,2R)-1-phenyl-2-[(3S)-3-(1-pi…

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Activity (Go SEA)

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) 2.54 8.66 -106.77 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.54 6.5 -33.63 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.54 6.69 -33.47 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-ol (1S,2S)-1-phenyl-2-[(3S)-3-(1-pi…

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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) 2.54 8.64 -107.2 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.54 6.47 -33.23 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.54 6.56 -34.24 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-ol (1S,2R)-1-phenyl-2-[(3S)-3-(1-pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.54 8.75 -108.84 3 3 2 29 290.451 4 ↓
Hi High (pH 8-9.5) 2.54 6.59 -34.53 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.54 6.27 -33.33 2 3 1 28 289.443 4 ↓

Parameters Provided:

ring.id = 325309
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 = 325309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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