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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazine 1-[(1-ethyl-1H-imidazol-2-yl)met…

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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) -0.43 3.4 -84.66 3 4 2 39 196.298 3 ↓
Hi High (pH 8-9.5) -0.43 1.59 -6.66 1 4 0 33 194.282 3 ↓
Hi High (pH 8-9.5) -0.43 2.06 -27.02 2 4 1 34 195.29 3 ↓

Analogs

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Popular Name: 2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]acetic 2-[4-[(1-ethylimidazol-2-yl)meth…

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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 6.31 -67.21 2 6 1 67 253.326 5 ↓
Hi High (pH 8-9.5) -1.50 5.86 -32.19 1 6 0 66 252.318 5 ↓

Analogs

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Popular Name: 3-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]propanoic 3-[4-[(1-ethylimidazol-2-yl)meth…

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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) -0.31 6.93 -83.89 2 6 1 67 267.353 6 ↓
Hi High (pH 8-9.5) -0.31 6.49 -47.1 1 6 0 66 266.345 6 ↓
Hi High (pH 8-9.5) -0.31 4.21 -47.76 0 6 -1 64 265.337 6 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]propanoic (2S)-2-[4-[(1-ethylimidazol-2-yl…

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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) -1.71 7.24 -66.9 2 6 1 67 267.353 5 ↓
Hi High (pH 8-9.5) -1.71 6.03 -34.98 1 6 0 66 266.345 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]propanoic (2R)-2-[4-[(1-ethylimidazol-2-yl…

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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) -1.71 6.82 -65.88 2 6 1 67 267.353 5 ↓
Hi High (pH 8-9.5) -1.71 6.41 -38.19 1 6 0 66 266.345 5 ↓

Analogs

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Popular Name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-methylpiperazine 1-[(1-ethyl-1H-imidazol-2-yl)met…

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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) -0.10 3.83 -84.67 3 4 2 39 210.325 3 ↓
Hi High (pH 8-9.5) -0.10 2.16 -6.65 1 4 0 33 208.309 3 ↓
Hi High (pH 8-9.5) -0.10 2.51 -26.82 2 4 1 34 209.317 3 ↓

Analogs

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Popular Name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-methylpiperazine 1-[(1-ethyl-1H-imidazol-2-yl)met…

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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) -0.10 4.35 -84.68 3 4 2 39 210.325 3 ↓
Hi High (pH 8-9.5) -0.10 1.83 -7.16 1 4 0 33 208.309 3 ↓
Hi High (pH 8-9.5) -0.10 3.01 -27.33 2 4 1 34 209.317 3 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperazine (2S,6R)-2,6-dimethyl-1-[(1-methy…

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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) -0.14 2.71 -86.03 3 4 2 39 210.325 2 ↓
Hi High (pH 8-9.5) -0.14 2.06 -6.07 1 4 0 33 208.309 2 ↓
Hi High (pH 8-9.5) -0.14 1.37 -27.92 2 4 1 34 209.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperazine (2S,6S)-2,6-dimethyl-1-[(1-methy…

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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) -0.14 3.19 -83.59 3 4 2 39 210.325 2 ↓
Hi High (pH 8-9.5) -0.14 1.91 -6.38 1 4 0 33 208.309 2 ↓
Hi High (pH 8-9.5) -0.14 3.08 -41.34 2 4 1 38 209.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperazine (2R,6R)-2,6-dimethyl-1-[(1-methy…

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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) -0.14 3.44 -83.25 3 4 2 39 210.325 2 ↓
Hi High (pH 8-9.5) -0.14 1.77 -6.31 1 4 0 33 208.309 2 ↓
Hi High (pH 8-9.5) -0.14 2.27 -27.45 2 4 1 34 209.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(5-chloro-1-methyl-im…

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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) 0.66 3.77 -43.04 2 4 1 38 243.762 2 ↓
Hi High (pH 8-9.5) 0.66 2.42 -4.55 1 4 0 33 242.754 2 ↓
Mid Mid (pH 6-8) 0.66 3.06 -87.92 3 4 2 39 244.77 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(5-chloro-1-methyl-im…

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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) 0.66 3.39 -41.37 2 4 1 38 243.762 2 ↓
Hi High (pH 8-9.5) 0.66 2.23 -4.69 1 4 0 33 242.754 2 ↓
Mid Mid (pH 6-8) 0.66 3.56 -85.99 3 4 2 39 244.77 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(5-chloro-1-methyl-im…

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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) 0.66 3.24 -41.46 2 4 1 38 243.762 2 ↓
Hi High (pH 8-9.5) 0.66 2.12 -4.62 1 4 0 33 242.754 2 ↓
Mid Mid (pH 6-8) 0.66 3.8 -86.28 3 4 2 39 244.77 2 ↓

Analogs

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Popular Name: (2R)-4-allyl-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine (2R)-4-allyl-2-methyl-1-[(1-meth…

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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) 0.77 4.22 -28.04 1 4 1 26 235.355 4 ↓
Hi High (pH 8-9.5) 0.77 3.55 -7.05 0 4 0 24 234.347 4 ↓
Mid Mid (pH 6-8) 0.77 6.48 -80.69 2 4 2 27 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-allyl-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine (2S)-4-allyl-2-methyl-1-[(1-meth…

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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) 0.77 4.02 -28.47 1 4 1 26 235.355 4 ↓
Hi High (pH 8-9.5) 0.77 3.81 -6.86 0 4 0 24 234.347 4 ↓
Mid Mid (pH 6-8) 0.77 6.28 -81.58 2 4 2 27 236.363 4 ↓

Analogs

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Popular Name: 1-butyl-4-[(1-ethylimidazol-2-yl)methyl]piperazine 1-butyl-4-[(1-ethylimidazol-2-yl…

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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) 1.61 8.21 -82.99 2 4 2 27 252.406 6 ↓
Hi High (pH 8-9.5) 1.61 5.96 -27.67 1 4 1 26 251.398 6 ↓
Hi High (pH 8-9.5) 1.61 7.01 -40.82 1 4 1 26 251.398 6 ↓

Analogs

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Popular Name: 1-(3-methoxypropyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine 1-(3-methoxypropyl)-4-[(1-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) 0.05 5.13 -85.22 2 5 2 36 254.378 6 ↓
Hi High (pH 8-9.5) 0.05 2.21 -8.5 0 5 0 34 252.362 6 ↓
Mid Mid (pH 6-8) 0.05 2.88 -29.76 1 5 1 35 253.37 6 ↓

Analogs

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Popular Name: (2R)-1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-4-propyl-piperazine (2R)-1-[(1-ethylimidazol-2-yl)me…

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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) 1.38 7.98 -81.47 2 4 2 27 252.406 5 ↓
Hi High (pH 8-9.5) 1.38 4.56 -6.57 0 4 0 24 250.39 5 ↓
Hi High (pH 8-9.5) 1.38 5.74 -27.46 1 4 1 26 251.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(1-ethylimidazol-2-yl)methyl]-4-isopropyl-2-methyl-piperazine (2S)-1-[(1-ethylimidazol-2-yl)me…

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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) 1.17 7.25 -79.41 2 4 2 27 252.406 4 ↓
Hi High (pH 8-9.5) 1.17 4.7 -6.17 0 4 0 24 250.39 4 ↓
Mid Mid (pH 6-8) 1.17 5.04 -27.1 1 4 1 26 251.398 4 ↓

Analogs

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Popular Name: (2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-4-(2-methylsulfonylethyl)piperazine (2S)-1-[(1-ethylimidazol-2-yl)me…

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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) -0.10 2.02 -39.55 1 6 1 60 315.463 6 ↓
Hi High (pH 8-9.5) -0.10 1.67 -15.9 0 6 0 58 314.455 6 ↓
Lo Low (pH 4.5-6) -0.10 4.28 -100.17 2 6 2 61 316.471 6 ↓

Analogs

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Popular Name: N,N-dimethyl-3-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propane-1-sulfonamide N,N-dimethyl-3-[(3R)-3-methyl-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) -0.20 4.71 -96.71 2 7 2 64 345.513 7 ↓
Hi High (pH 8-9.5) -0.20 1.84 -15.32 0 7 0 62 343.497 7 ↓
Mid Mid (pH 6-8) -0.20 2.46 -36.67 1 7 1 63 344.505 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-3-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propane-1-sulfonamide N,N-dimethyl-3-[(3S)-3-methyl-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) -0.20 4.55 -97.1 2 7 2 64 345.513 7 ↓
Hi High (pH 8-9.5) -0.20 2.14 -16.15 0 7 0 62 343.497 7 ↓
Mid Mid (pH 6-8) -0.20 2.29 -36.65 1 7 1 63 344.505 7 ↓

Analogs

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Popular Name: 1-[(1-methylimidazol-2-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(1-methylimidazol-2-yl)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) 0.72 3.6 -30.65 1 4 1 26 263.287 4 ↓
Hi High (pH 8-9.5) 0.72 2.92 -8.29 0 4 0 24 262.279 4 ↓

Analogs

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Popular Name: (2R)-2-methyl-4-(2-methylallyl)-1-[(1-methylimidazol-2-yl)methyl]piperazine (2R)-2-methyl-4-(2-methylallyl)-…

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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) 1.32 4.83 -27.97 1 4 1 26 249.382 4 ↓
Hi High (pH 8-9.5) 1.32 4.16 -6.94 0 4 0 24 248.374 4 ↓
Mid Mid (pH 6-8) 1.32 7.08 -80.8 2 4 2 27 250.39 4 ↓

Analogs

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Popular Name: (2S)-2-methyl-4-(2-methylallyl)-1-[(1-methylimidazol-2-yl)methyl]piperazine (2S)-2-methyl-4-(2-methylallyl)-…

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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) 1.32 4.58 -28.41 1 4 1 26 249.382 4 ↓
Hi High (pH 8-9.5) 1.32 4.38 -6.78 0 4 0 24 248.374 4 ↓
Mid Mid (pH 6-8) 1.32 6.83 -81.33 2 4 2 27 250.39 4 ↓

Analogs

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Popular Name: (2S)-4-allyl-1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-piperazine (2S)-4-allyl-1-[(1-ethylimidazol…

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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) 1.15 5.03 -27.43 1 4 1 26 249.382 5 ↓
Hi High (pH 8-9.5) 1.15 4.68 -6.43 0 4 0 24 248.374 5 ↓
Mid Mid (pH 6-8) 1.15 7.3 -80.97 2 4 2 27 250.39 5 ↓

Analogs

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Popular Name: 1-[(1-ethylimidazol-2-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(1-ethylimidazol-2-yl)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) 1.10 4.49 -29.85 1 4 1 26 277.314 5 ↓
Hi High (pH 8-9.5) 1.10 4.08 -8.69 0 4 0 24 276.306 5 ↓

Analogs

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Popular Name: 1-[(1-ethylimidazol-2-yl)methyl]-4-(3-methylbut-2-enyl)piperazine 1-[(1-ethylimidazol-2-yl)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) 1.85 8.32 -82.52 2 4 2 27 264.417 5 ↓
Hi High (pH 8-9.5) 1.85 5.59 -6.05 0 4 0 24 262.401 5 ↓
Mid Mid (pH 6-8) 1.85 5.99 -27.77 1 4 1 26 263.409 5 ↓

Analogs

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Popular Name: (2S)-3,3-dimethyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-2-ol (2S)-3,3-dimethyl-1-[4-[(1-methy…

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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) 0.85 2.45 -29.2 2 5 1 46 281.424 5 ↓
Hi High (pH 8-9.5) 0.85 1.77 -8.09 1 5 0 45 280.416 5 ↓
Mid Mid (pH 6-8) 0.85 4.76 -85.4 3 5 2 47 282.432 5 ↓

Analogs

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Popular Name: (2R)-3,3-dimethyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-2-ol (2R)-3,3-dimethyl-1-[4-[(1-methy…

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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) 0.85 2.33 -29.33 2 5 1 46 281.424 5 ↓
Hi High (pH 8-9.5) 0.85 2.12 -7.51 1 5 0 45 280.416 5 ↓
Mid Mid (pH 6-8) 0.85 4.63 -86.01 3 5 2 47 282.432 5 ↓

Analogs

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Popular Name: (2R)-2-methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine (2R)-2-methyl-1-[(1-methylimidaz…

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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) -0.48 1.17 -40.3 1 6 1 60 301.436 5 ↓
Hi High (pH 8-9.5) -0.48 0.5 -18.56 0 6 0 58 300.428 5 ↓
Lo Low (pH 4.5-6) -0.48 3.42 -100.11 2 6 2 61 302.444 5 ↓

Analogs

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Popular Name: (2S)-2-methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine (2S)-2-methyl-1-[(1-methylimidaz…

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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) -0.48 1 -40.91 1 6 1 60 301.436 5 ↓
Hi High (pH 8-9.5) -0.48 0.8 -16.34 0 6 0 58 300.428 5 ↓
Lo Low (pH 4.5-6) -0.48 3.27 -101.33 2 6 2 61 302.444 5 ↓

Analogs

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Popular Name: (2R)-1-(2-ethoxyethyl)-2-ethyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine (2R)-1-(2-ethoxyethyl)-2-ethyl-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) 1.95 10.02 -84.6 2 5 2 36 350.429 9 ↓
Hi High (pH 8-9.5) 1.95 5.12 -8.39 0 5 0 34 348.413 9 ↓
Mid Mid (pH 6-8) 1.95 7.27 -39.76 1 5 1 35 349.421 9 ↓

Analogs

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Popular Name: (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine (2S)-1-(2-ethoxyethyl)-2-ethyl-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) 1.95 7.76 -87.1 2 5 2 36 350.429 9 ↓
Hi High (pH 8-9.5) 1.95 5.06 -8.32 0 5 0 34 348.413 9 ↓
Mid Mid (pH 6-8) 1.95 7.29 -36.18 1 5 1 35 349.421 9 ↓

Analogs

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Popular Name: (2S)-1-[(1-ethylimidazol-2-yl)methyl]-2,4-dimethyl-piperazine (2S)-1-[(1-ethylimidazol-2-yl)me…

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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) 0.50 6.05 -80.6 2 4 2 27 224.352 3 ↓
Hi High (pH 8-9.5) 0.50 3.34 -6.43 0 4 0 24 222.336 3 ↓
Mid Mid (pH 6-8) 0.50 3.69 -27.36 1 4 1 26 223.344 3 ↓

Analogs

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Popular Name: (2R)-1-(2-methoxyethyl)-2-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine (2R)-1-(2-methoxyethyl)-2-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) 1.03 6.31 -34.37 1 5 1 35 321.367 7 ↓
Hi High (pH 8-9.5) 1.03 3.55 -8.74 0 5 0 34 320.359 7 ↓
Mid Mid (pH 6-8) 1.03 5.71 -39.25 1 5 1 35 321.367 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-methoxyethyl)-2-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine (2S)-1-(2-methoxyethyl)-2-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) 1.03 3.93 -33.15 1 5 1 35 321.367 7 ↓
Hi High (pH 8-9.5) 1.03 3.47 -8.61 0 5 0 34 320.359 7 ↓
Mid Mid (pH 6-8) 1.03 5.7 -36.17 1 5 1 35 321.367 7 ↓

Analogs

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Popular Name: (2R)-2-ethyl-1-(2-methoxyethyl)-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine (2R)-2-ethyl-1-(2-methoxyethyl)-…

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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 6.9 -34.4 1 5 1 35 335.394 8 ↓
Hi High (pH 8-9.5) 1.57 4.14 -8.52 0 5 0 34 334.386 8 ↓
Mid Mid (pH 6-8) 1.57 6.29 -39.67 1 5 1 35 335.394 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-ethyl-1-(2-methoxyethyl)-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine (2S)-2-ethyl-1-(2-methoxyethyl)-…

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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 4.53 -33.16 1 5 1 35 335.394 8 ↓
Hi High (pH 8-9.5) 1.57 4.09 -8.44 0 5 0 34 334.386 8 ↓
Mid Mid (pH 6-8) 1.57 6.32 -36.18 1 5 1 35 335.394 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyethyl)-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine 1-(2-methoxyethyl)-4-[[1-(2,2,2-…

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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) 0.70 5.32 -34.91 1 5 1 35 307.34 7 ↓
Hi High (pH 8-9.5) 0.70 2.57 -8.8 0 5 0 34 306.332 7 ↓
Mid Mid (pH 6-8) 0.70 7.65 -84.92 2 5 2 36 308.348 7 ↓

Analogs

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Popular Name: 1-[(1-ethylimidazol-2-yl)methyl]-4-propyl-piperazine 1-[(1-ethylimidazol-2-yl)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) 1.05 7.42 -82 2 4 2 27 238.379 5 ↓
Hi High (pH 8-9.5) 1.05 5.17 -27.75 1 4 1 26 237.371 5 ↓
Hi High (pH 8-9.5) 1.05 6.23 -40.11 1 4 1 26 237.371 5 ↓

Analogs

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Popular Name: 2-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-2-ol 2-methyl-1-[4-[(1-methylimidazol…

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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) -0.03 2.15 -28.55 2 5 1 46 253.37 4 ↓
Hi High (pH 8-9.5) -0.03 1.48 -8.83 1 5 0 45 252.362 4 ↓
Mid Mid (pH 6-8) -0.03 3.94 -82.47 3 5 2 47 254.378 4 ↓

Analogs

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Popular Name: (2R)-2,4-dimethyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine (2R)-2,4-dimethyl-1-[[1-(2,2,2-t…

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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) 1.05 8.29 -85.21 2 4 2 27 278.322 4 ↓
Hi High (pH 8-9.5) 1.05 3.26 -7.87 0 4 0 24 276.306 4 ↓
Mid Mid (pH 6-8) 1.05 5.63 -43.51 1 4 1 26 277.314 4 ↓

Analogs

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Popular Name: (2S)-2,4-dimethyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine (2S)-2,4-dimethyl-1-[[1-(2,2,2-t…

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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) 1.05 6.35 -86.87 2 4 2 27 278.322 4 ↓
Hi High (pH 8-9.5) 1.05 3.58 -7.16 0 4 0 24 276.306 4 ↓
Mid Mid (pH 6-8) 1.05 5.94 -38.98 1 4 1 26 277.314 4 ↓

Parameters Provided:

ring.id = 151540
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 = 151540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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