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Analogs

44513839
44513839

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Popular Name: 1-[(5-chloro-1-methyl-imidazol-2-yl)methyl]piperidin-4-amine 1-[(5-chloro-1-methyl-imidazol-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) -0.03 2.09 -46.03 3 4 1 49 229.735 2 ↓
Mid Mid (pH 6-8) -0.03 2.28 -86.05 4 4 2 50 230.743 2 ↓

Analogs

40497068
40497068
44513501
44513501

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Popular Name: 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-amine 1-[[1-(difluoromethyl)imidazol-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) -0.27 1.92 -45.6 3 4 1 49 231.27 3 ↓
Mid Mid (pH 6-8) -0.27 1.88 -87.55 4 4 2 50 232.278 3 ↓

Analogs

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Popular Name: 1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine 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) -0.83 1.93 -84 4 4 2 50 196.298 2 ↓
Hi High (pH 8-9.5) -0.83 1.73 -46.77 3 4 1 49 195.29 2 ↓

Analogs

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Popular Name: (3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic (3S)-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) 0.30 8.49 -97.6 2 5 1 64 238.311 4 ↓
Hi High (pH 8-9.5) 0.30 5.55 -49.53 0 5 -1 61 236.295 4 ↓
Hi High (pH 8-9.5) 0.30 6.74 -56.24 1 5 0 62 237.303 4 ↓

Analogs

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Popular Name: (3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic (3R)-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) 0.30 8.52 -98.23 2 5 1 64 238.311 4 ↓
Hi High (pH 8-9.5) 0.30 5.89 -46.2 0 5 -1 61 236.295 4 ↓
Hi High (pH 8-9.5) 0.30 6.35 -55.87 1 5 0 62 237.303 4 ↓

Analogs

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Popular Name: (2R)-1-[(1-ethylimidazol-2-yl)methyl]piperidine-2-carboxylic (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) -1.04 8.5 -65.6 2 5 1 64 238.311 4 ↓
Hi High (pH 8-9.5) -1.04 6.36 -43.77 1 5 0 62 237.303 4 ↓
Hi High (pH 8-9.5) -1.04 5.98 -45.22 0 5 -1 61 236.295 4 ↓

Analogs

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Popular Name: (2S)-1-[(1-ethylimidazol-2-yl)methyl]piperidine-2-carboxylic (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) -1.04 8.45 -64.23 2 5 1 64 238.311 4 ↓
Hi High (pH 8-9.5) -1.04 5.73 -57.25 0 5 -1 61 236.295 4 ↓
Hi High (pH 8-9.5) -1.04 6.85 -42.91 1 5 0 62 237.303 4 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]acetic 2-[(2R)-1-[(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) 0.69 9 -92.05 2 5 1 64 252.338 5 ↓
Hi High (pH 8-9.5) 0.69 6.42 -46.05 0 5 -1 61 250.322 5 ↓
Hi High (pH 8-9.5) 0.69 6.78 -53.39 1 5 0 62 251.33 5 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]acetic 2-[(2S)-1-[(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) 0.69 9.08 -89.82 2 5 1 64 252.338 5 ↓
Hi High (pH 8-9.5) 0.69 6.11 -49.32 0 5 -1 61 250.322 5 ↓
Hi High (pH 8-9.5) 0.69 7.23 -53.57 1 5 0 62 251.33 5 ↓

Analogs

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Popular Name: 3-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]propanoic 3-[(3R)-1-[(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) 0.84 8.17 -59.88 1 5 0 62 265.357 6 ↓
Hi High (pH 8-9.5) 0.84 6.99 -49.17 0 5 -1 61 264.349 6 ↓
Mid Mid (pH 6-8) 0.84 9.2 -61.51 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: 3-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]propanoic 3-[(3S)-1-[(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) 0.84 7.77 -59.26 1 5 0 62 265.357 6 ↓
Hi High (pH 8-9.5) 0.84 7.31 -47.03 0 5 -1 61 264.349 6 ↓
Mid Mid (pH 6-8) 0.84 9.54 -60.47 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: 3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]propanoic 3-[(2R)-1-[(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) 0.96 7.56 -52.43 1 5 0 62 265.357 6 ↓
Hi High (pH 8-9.5) 0.96 7.22 -45.17 0 5 -1 61 264.349 6 ↓
Mid Mid (pH 6-8) 0.96 9.36 -46.77 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: 3-[(2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]propanoic 3-[(2S)-1-[(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) 0.96 8.03 -51.92 1 5 0 62 265.357 6 ↓
Hi High (pH 8-9.5) 0.96 7.44 -56.6 0 5 -1 61 264.349 6 ↓
Mid Mid (pH 6-8) 0.96 9.06 -54.87 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: 3-[1-[(1-ethylimidazol-2-yl)methyl]-4-piperidyl]propanoic 3-[1-[(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) 1.02 8.2 -61.8 1 5 0 62 265.357 6 ↓
Hi High (pH 8-9.5) 1.02 7.02 -50.29 0 5 -1 61 264.349 6 ↓
Mid Mid (pH 6-8) 1.02 9.96 -121.88 2 5 1 64 266.365 6 ↓

Analogs

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Popular Name: 2-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]acetic 2-[(3R)-1-[(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) 0.57 7.4 -60.23 1 5 0 62 251.33 5 ↓
Hi High (pH 8-9.5) 0.57 6.2 -50.62 0 5 -1 61 250.322 5 ↓
Mid Mid (pH 6-8) 0.57 8.42 -58.63 1 5 0 62 251.33 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]acetic 2-[(3S)-1-[(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) 0.57 6.99 -59.27 1 5 0 62 251.33 5 ↓
Hi High (pH 8-9.5) 0.57 6.53 -47.46 0 5 -1 61 250.322 5 ↓
Mid Mid (pH 6-8) 0.57 8.75 -56.53 1 5 0 62 251.33 5 ↓

Analogs

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Popular Name: 1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-amine 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) -0.46 3.06 -83.35 4 4 2 50 210.325 3 ↓
Hi High (pH 8-9.5) -0.46 2.61 -46.46 3 4 1 49 209.317 3 ↓

Analogs

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Popular Name: 1-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]-N-methyl-methanamine 1-[(3R)-1-[(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) 0.84 6.1 -79.01 3 4 2 39 238.379 5 ↓
Hi High (pH 8-9.5) 0.84 4.91 -44.04 2 4 1 38 237.371 5 ↓

Analogs

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Popular Name: 1-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]-N-methyl-methanamine 1-[(3S)-1-[(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) 0.84 5.69 -79.04 3 4 2 39 238.379 5 ↓
Hi High (pH 8-9.5) 0.84 5.23 -45.91 2 4 1 38 237.371 5 ↓

Analogs

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Popular Name: (3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-amine (3S)-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) -0.46 3.47 -87.42 4 4 2 50 210.325 3 ↓
Hi High (pH 8-9.5) -0.46 2.28 -48.39 3 4 1 49 209.317 3 ↓

Analogs

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Popular Name: (3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-amine (3R)-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) -0.46 3.05 -87.31 4 4 2 50 210.325 3 ↓
Hi High (pH 8-9.5) -0.46 2.6 -50.16 3 4 1 49 209.317 3 ↓

Analogs

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Popular Name: [1-[(1-ethylimidazol-2-yl)methyl]-4-piperidyl]methanamine [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) -0.14 3.82 -81.55 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) -0.14 3.37 -49.07 3 4 1 49 223.344 4 ↓
Lo Low (pH 4.5-6) -0.14 6.01 -180.88 5 4 3 51 225.36 4 ↓

Analogs

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Popular Name: [(3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]methanamine [(3R)-1-[(1-ethylimidazol-2-yl)m…

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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 4.22 -83.45 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) -0.14 3.02 -49.16 3 4 1 49 223.344 4 ↓

Analogs

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Popular Name: [(3S)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]methanamine [(3S)-1-[(1-ethylimidazol-2-yl)m…

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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 3.8 -83.51 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) -0.14 3.35 -51.07 3 4 1 49 223.344 4 ↓

Analogs

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Popular Name: [(2R)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]methanamine [(2R)-1-[(1-ethylimidazol-2-yl)m…

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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) -0.02 3.63 -94.29 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) -0.02 3.28 -54.37 3 4 1 49 223.344 4 ↓

Analogs

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Popular Name: [(2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]methanamine [(2S)-1-[(1-ethylimidazol-2-yl)m…

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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) -0.02 4.09 -94.99 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) -0.02 3.63 -40.8 3 4 1 49 223.344 4 ↓

Analogs

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Popular Name: (3S)-1-[(1-ethylimidazol-2-yl)methyl]-N-methyl-piperidin-3-amine (3S)-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) 0.45 5.17 -82.85 3 4 2 39 224.352 4 ↓
Hi High (pH 8-9.5) 0.45 2.71 -6.85 1 4 0 33 222.336 4 ↓
Hi High (pH 8-9.5) 0.45 3.9 -28.28 2 4 1 34 223.344 4 ↓

Analogs

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Popular Name: (3R)-1-[(1-ethylimidazol-2-yl)methyl]-N-methyl-piperidin-3-amine (3R)-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) 0.45 4.76 -82.9 3 4 2 39 224.352 4 ↓
Hi High (pH 8-9.5) 0.45 3.06 -5.44 1 4 0 33 222.336 4 ↓
Hi High (pH 8-9.5) 0.45 4.3 -44.93 2 4 1 38 223.344 4 ↓

Analogs

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Popular Name: [(3S)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]methanol [(3S)-1-[(1-ethylimidazol-2-yl)m…

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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 3.53 -30.12 2 4 1 43 224.328 4 ↓
Hi High (pH 8-9.5) 0.42 2.33 -9.24 1 4 0 41 223.32 4 ↓
Mid Mid (pH 6-8) 0.42 5.27 -103.71 3 4 2 44 225.336 4 ↓

Analogs

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Popular Name: [(3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]methanol [(3R)-1-[(1-ethylimidazol-2-yl)m…

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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 3.11 -29.72 2 4 1 43 224.328 4 ↓
Hi High (pH 8-9.5) 0.42 2.66 -7.98 1 4 0 41 223.32 4 ↓
Mid Mid (pH 6-8) 0.42 5.28 -103.8 3 4 2 44 225.336 4 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]ethanol 2-[(2R)-1-[(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) 0.81 3.52 -28.01 2 4 1 43 238.355 5 ↓
Hi High (pH 8-9.5) 0.81 3.18 -7.24 1 4 0 41 237.347 5 ↓
Mid Mid (pH 6-8) 0.81 5.72 -98.34 3 4 2 44 239.363 5 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]ethanol 2-[(2S)-1-[(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) 0.81 3.98 -28.11 2 4 1 43 238.355 5 ↓
Hi High (pH 8-9.5) 0.81 3.39 -7.81 1 4 0 41 237.347 5 ↓
Mid Mid (pH 6-8) 0.81 5.83 -96.46 3 4 2 44 239.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]ethanol 2-[(3R)-1-[(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) 0.69 4.12 -29.25 2 4 1 43 238.355 5 ↓
Hi High (pH 8-9.5) 0.69 2.92 -8.5 1 4 0 41 237.347 5 ↓
Mid Mid (pH 6-8) 0.69 5.89 -103.58 3 4 2 44 239.363 5 ↓

Analogs

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Popular Name: 2-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]-3-piperidyl]ethanol 2-[(3S)-1-[(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) 0.69 3.71 -28.92 2 4 1 43 238.355 5 ↓
Hi High (pH 8-9.5) 0.69 3.25 -7.67 1 4 0 41 237.347 5 ↓
Mid Mid (pH 6-8) 0.69 5.89 -103.65 3 4 2 44 239.363 5 ↓

Analogs

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Popular Name: (3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carbaldehyde (3S)-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) 0.87 5.89 -33.28 1 4 1 39 222.312 4 ↓
Hi High (pH 8-9.5) 0.87 4.7 -12.6 0 4 0 38 221.304 4 ↓
Lo Low (pH 4.5-6) 0.87 6.91 -45.35 1 4 1 39 222.312 4 ↓

Analogs

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Popular Name: (3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carbaldehyde (3R)-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) 0.87 5.48 -32.8 1 4 1 39 222.312 4 ↓
Hi High (pH 8-9.5) 0.87 5.02 -9.44 0 4 0 38 221.304 4 ↓
Lo Low (pH 4.5-6) 0.87 7.24 -42.87 1 4 1 39 222.312 4 ↓

Analogs

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Popular Name: 1-[(1-ethylimidazol-2-yl)methyl]piperidine-4-carbaldehyde 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) 0.87 5.49 -32.89 1 4 1 39 222.312 4 ↓
Hi High (pH 8-9.5) 0.87 5.03 -9.96 0 4 0 38 221.304 4 ↓
Lo Low (pH 4.5-6) 0.87 7.67 -111.68 2 4 2 41 223.32 4 ↓

Analogs

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Popular Name: N-(2-diethylaminoethyl)-1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide N-(2-diethylaminoethyl)-1-[(1-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) 0.56 6.49 -77.75 3 6 2 56 323.485 8 ↓
Hi High (pH 8-9.5) 0.56 5.83 -47.53 2 6 1 55 322.477 8 ↓
Lo Low (pH 4.5-6) 0.56 8.08 -96.26 3 6 2 56 323.485 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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 6.92 -9.86 0 5 0 47 265.357 6 ↓
Mid Mid (pH 6-8) 1.29 7.37 -32.62 1 5 1 49 266.365 6 ↓
Lo Low (pH 4.5-6) 1.29 9.56 -111.23 2 5 2 50 267.373 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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 6.56 -9.23 0 5 0 47 265.357 6 ↓
Mid Mid (pH 6-8) 1.29 7.76 -30.77 1 5 1 49 266.365 6 ↓
Lo Low (pH 4.5-6) 1.29 8.77 -39.07 1 5 1 49 266.365 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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 6.89 -8 0 5 0 47 265.357 6 ↓
Mid Mid (pH 6-8) 1.29 7.35 -30.53 1 5 1 49 266.365 6 ↓
Lo Low (pH 4.5-6) 1.29 9.1 -38.78 1 5 1 49 266.365 6 ↓

Analogs

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Popular Name: (3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-ol (3S)-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) 0.04 4.63 -99.75 3 4 2 44 211.309 3 ↓
Hi High (pH 8-9.5) 0.04 1.68 -8.07 1 4 0 41 209.293 3 ↓
Hi High (pH 8-9.5) 0.04 2.88 -28.71 2 4 1 43 210.301 3 ↓

Analogs

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Popular Name: (3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-ol (3R)-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) 0.04 4.64 -99.81 3 4 2 44 211.309 3 ↓
Hi High (pH 8-9.5) 0.04 2.01 -7 1 4 0 41 209.293 3 ↓
Hi High (pH 8-9.5) 0.04 2.46 -28.42 2 4 1 43 210.301 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) 0.91 6.01 -10.12 0 5 0 47 251.33 5 ↓
Mid Mid (pH 6-8) 0.91 6.44 -32.81 1 5 1 49 252.338 5 ↓
Lo Low (pH 4.5-6) 0.91 8.64 -111.45 2 5 2 50 253.346 5 ↓

Analogs

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Popular Name: 1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-ol 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) -0.69 2.49 -29.59 2 4 1 43 210.301 3 ↓
Hi High (pH 8-9.5) -0.69 2.03 -8.07 1 4 0 41 209.293 3 ↓
Mid Mid (pH 6-8) -0.69 4.65 -103.08 3 4 2 44 211.309 3 ↓

Analogs

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Popular Name: [(2R)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]methanol [(2R)-1-[(1-ethylimidazol-2-yl)m…

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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) 0.54 5.27 -94.76 3 4 2 44 225.336 4 ↓
Hi High (pH 8-9.5) 0.54 2.66 -7.55 1 4 0 41 223.32 4 ↓
Hi High (pH 8-9.5) 0.54 3.03 -27.81 2 4 1 43 224.328 4 ↓

Analogs

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Popular Name: [(2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-piperidyl]methanol [(2S)-1-[(1-ethylimidazol-2-yl)m…

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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) 0.54 5.27 -94.6 3 4 2 44 225.336 4 ↓
Hi High (pH 8-9.5) 0.54 2.34 -9.52 1 4 0 41 223.32 4 ↓
Hi High (pH 8-9.5) 0.54 3.49 -28.08 2 4 1 43 224.328 4 ↓

Analogs

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Popular Name: [1-[(1-ethylimidazol-2-yl)methyl]-4-piperidyl]methanol [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) 0.42 3.11 -28.9 2 4 1 43 224.328 4 ↓
Hi High (pH 8-9.5) 0.42 2.66 -7.38 1 4 0 41 223.32 4 ↓
Mid Mid (pH 6-8) 0.42 5.31 -102.24 3 4 2 44 225.336 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) 1.00 6.86 -33.3 1 5 1 49 266.365 6 ↓
Hi High (pH 8-9.5) 1.00 6.5 -9.39 0 5 0 47 265.357 6 ↓
Lo Low (pH 4.5-6) 1.00 8.68 -39.65 1 5 1 49 266.365 6 ↓

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) 1.00 7.32 -33.75 1 5 1 49 266.365 6 ↓
Hi High (pH 8-9.5) 1.00 6.19 -8.4 0 5 0 47 265.357 6 ↓
Lo Low (pH 4.5-6) 1.00 8.35 -38.18 1 5 1 49 266.365 6 ↓

Parameters Provided:

ring.id = 49854
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 = 49854 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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