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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

25931843
25931843
37803094
37803094
37803098
37803098
37803099
37803099

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Popular Name: 1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]propan-1-one 1-[4-[(3-methylisoxazol-5-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) 0.78 3.49 -13.03 0 5 0 50 237.303 3 ↓
Lo Low (pH 4.5-6) 0.78 5.71 -52.6 1 5 1 51 238.311 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]butan-1-one 1-[4-[(3-methylisoxazol-5-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) 1.34 4.26 -12.79 0 5 0 50 251.33 4 ↓
Lo Low (pH 4.5-6) 1.34 6.47 -52.58 1 5 1 51 252.338 4 ↓

Analogs

25931843
25931843
37803098
37803098
37803099
37803099

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Popular Name: 2,2-dimethyl-1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]propan-1-one 2,2-dimethyl-1-[4-[(3-methylisox…

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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) 1.60 4.14 -12.68 0 5 0 50 265.357 3 ↓
Lo Low (pH 4.5-6) 1.60 6.36 -53.3 1 5 1 51 266.365 3 ↓

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) 1.03 3.46 -11.06 0 6 0 59 253.302 4 ↓
Lo Low (pH 4.5-6) 1.03 5.66 -50.36 1 6 1 60 254.31 4 ↓

Analogs

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Popular Name: 5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-isoxazole 5-[(4-ethylpiperazin-1-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) 0.95 4.31 -39.52 1 4 1 34 210.301 3 ↓
Hi High (pH 8-9.5) 0.95 2.03 -6.82 0 4 0 33 209.293 3 ↓

Analogs

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Popular Name: 3-methyl-5-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]isoxazole 3-methyl-5-[[4-[3-(2,2,2-trifluo…

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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) 1.76 5.55 -47.37 1 5 1 43 322.351 8 ↓
Mid Mid (pH 6-8) 1.76 5.55 -44.69 1 5 1 43 322.351 8 ↓
Mid Mid (pH 6-8) 1.76 3.28 -9.87 0 5 0 42 321.343 8 ↓

Analogs

37842513
37842513
37835645
37835645

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-methyl-isoxazole 5-[(4-ethylsulfonylpiperazin-1-y…

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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) 0.33 1.21 -13.08 0 6 0 67 273.358 4 ↓
Lo Low (pH 4.5-6) 0.33 3.41 -51.04 1 6 1 68 274.366 4 ↓

Analogs

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Popular Name: 1-[(3-isopropylisoxazol-5-yl)methyl]piperazine 1-[(3-isopropylisoxazol-5-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) 1.04 2.76 -42.98 2 4 1 46 210.301 3 ↓
Hi High (pH 8-9.5) 1.04 1.42 -6.33 1 4 0 41 209.293 3 ↓

Analogs

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Popular Name: 1-[(3-propylisoxazol-5-yl)methyl]piperazine 1-[(3-propylisoxazol-5-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) 1.06 3 -42.84 2 4 1 46 210.301 4 ↓
Hi High (pH 8-9.5) 1.06 1.65 -6.29 1 4 0 41 209.293 4 ↓

Analogs

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Popular Name: 1-[(3-ethylisoxazol-5-yl)methyl]piperazine 1-[(3-ethylisoxazol-5-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) 0.56 2.22 -42.96 2 4 1 46 196.274 3 ↓
Hi High (pH 8-9.5) 0.56 0.87 -6.45 1 4 0 41 195.266 3 ↓

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-[(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) 1.25 4.49 -10.99 0 5 0 50 285.775 4 ↓
Lo Low (pH 4.5-6) 1.25 6.69 -52.23 1 5 1 51 286.783 4 ↓

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-[(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) 1.25 4.59 -9.6 0 5 0 50 285.775 4 ↓
Lo Low (pH 4.5-6) 1.25 6.81 -51.01 1 5 1 51 286.783 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-methyl-isoxazole 5-[[4-(2,2-difluoroethyl)piperaz…

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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 2.42 -9.14 0 4 0 33 245.273 4 ↓
Mid Mid (pH 6-8) 1.15 4.69 -42.43 1 4 1 34 246.281 4 ↓

Analogs

43604919
43604919

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Popular Name: 3-(ethylamino)-1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-[(3-methylis…

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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 3.56 -50.69 2 6 1 66 281.38 6 ↓
Lo Low (pH 4.5-6) -0.02 5.78 -108.27 3 6 2 67 282.388 6 ↓

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.87 3.55 -47.07 2 6 1 66 295.407 5 ↓
Hi High (pH 8-9.5) 0.87 3.44 -10.32 1 6 0 62 294.399 5 ↓
Lo Low (pH 4.5-6) 0.87 5.59 -101.18 3 6 2 67 296.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[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) 0.49 2.54 -42.82 2 6 1 66 281.38 4 ↓
Hi High (pH 8-9.5) 0.49 2.57 -10.78 1 6 0 62 280.372 4 ↓
Lo Low (pH 4.5-6) 0.49 4.74 -102.73 3 6 2 67 282.388 4 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-[(3-methylisox…

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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 4.72 -11.49 0 5 0 50 330.226 4 ↓
Lo Low (pH 4.5-6) 1.50 6.94 -52.3 1 5 1 51 331.234 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[4-[(3-methylisoxazol-5-yl)methyl]piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-[(3-methylisox…

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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 4.73 -10.77 0 5 0 50 330.226 4 ↓
Lo Low (pH 4.5-6) 1.50 6.95 -50.7 1 5 1 51 331.234 4 ↓

Analogs

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Popular Name: N-methyl-1-[5-[(4-methylpiperazin-1-yl)methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[(4-methylpiperazi…

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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) 0.15 2.93 -85.45 3 5 2 50 226.324 4 ↓
Hi High (pH 8-9.5) 0.15 -0.89 -5.6 1 5 0 45 224.308 4 ↓
Mid Mid (pH 6-8) 0.15 0.56 -42.33 2 5 1 49 225.316 4 ↓

Analogs

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Popular Name: N-[[5-[(4-methylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-methylpiperazin-1-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) 0.53 3.79 -84.97 3 5 2 50 240.351 5 ↓
Hi High (pH 8-9.5) 0.53 0.04 -5.4 1 5 0 45 238.335 5 ↓
Mid Mid (pH 6-8) 0.53 1.42 -41.46 2 5 1 49 239.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-methylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-methylpiperazin-1-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) 1.03 4.54 -86.15 3 5 2 50 254.378 6 ↓
Mid Mid (pH 6-8) 1.03 2.18 -42.32 2 5 1 49 253.37 6 ↓
Mid Mid (pH 6-8) 1.03 4.44 -98.19 3 5 2 50 254.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-methylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-methylpiperazin-1-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) 0.83 4.31 -83.89 3 5 2 50 254.378 5 ↓
Hi High (pH 8-9.5) 0.83 0.73 -5.17 1 5 0 45 252.362 5 ↓
Mid Mid (pH 6-8) 0.83 1.95 -39.41 2 5 1 49 253.37 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[(4-methylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-[(4-methylpiperaz…

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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) 1.34 4.73 -81.93 3 5 2 50 268.405 5 ↓
Hi High (pH 8-9.5) 1.34 1.13 -5.13 1 5 0 45 266.389 5 ↓
Mid Mid (pH 6-8) 1.34 2.37 -37.75 2 5 1 49 267.397 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[(4-methylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-[(4-methylpiperaz…

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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) 1.28 5.23 -86.26 3 5 2 50 268.405 6 ↓
Mid Mid (pH 6-8) 1.28 2.87 -42.19 2 5 1 49 267.397 6 ↓
Mid Mid (pH 6-8) 1.28 5.12 -98.49 3 5 2 50 268.405 6 ↓

Analogs

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Popular Name: [5-[(4-methylpiperazin-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(4-methylpiperazin-1-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) -0.22 1 -95.01 4 5 2 61 212.297 3 ↓
Hi High (pH 8-9.5) -0.22 -1.78 -7.72 2 5 0 59 210.281 3 ↓
Mid Mid (pH 6-8) -0.22 -1.37 -49.02 3 5 1 60 211.289 3 ↓

Analogs

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Popular Name: N-methyl-1-[5-[(4-propylpiperazin-1-yl)methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[(4-propylpiperazi…

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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 4.3 -90.19 3 5 2 50 254.378 6 ↓
Hi High (pH 8-9.5) 1.03 2.03 -43.11 2 5 1 49 253.37 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-propylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-propylpiperazin-1-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) 1.71 5.68 -88.03 3 5 2 50 282.432 7 ↓
Hi High (pH 8-9.5) 1.71 3.41 -40.82 2 5 1 49 281.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-propylpiperazin-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(4-propylpiperazin-1-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) 0.66 2.42 -95.39 4 5 2 61 240.351 5 ↓
Hi High (pH 8-9.5) 0.66 -0.25 -6.03 2 5 0 59 238.335 5 ↓
Mid Mid (pH 6-8) 0.66 0.16 -48.7 3 5 1 60 239.343 5 ↓

Analogs

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Popular Name: 1-[5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[(4-ethylpiperazin-1-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) 0.53 3.55 -89.13 3 5 2 50 240.351 5 ↓
Hi High (pH 8-9.5) 0.53 -0.18 -6.98 1 5 0 45 238.335 5 ↓
Mid Mid (pH 6-8) 0.53 1.27 -43.21 2 5 1 49 239.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-ethylpiperazin-1-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) 0.91 4.47 -84.17 3 5 2 50 254.378 6 ↓
Hi High (pH 8-9.5) 0.91 0.82 -5.17 1 5 0 45 252.362 6 ↓
Mid Mid (pH 6-8) 0.91 2.2 -41.26 2 5 1 49 253.37 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-ethylpiperazin-1-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) 1.41 5.22 -85.36 3 5 2 50 268.405 7 ↓
Mid Mid (pH 6-8) 1.41 2.95 -42.08 2 5 1 49 267.397 7 ↓
Mid Mid (pH 6-8) 1.41 5.22 -98.43 3 5 2 50 268.405 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-ethylpiperazin-1-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) 1.20 4.93 -86.9 3 5 2 50 268.405 6 ↓
Hi High (pH 8-9.5) 1.20 1.46 -6.56 1 5 0 45 266.389 6 ↓
Mid Mid (pH 6-8) 1.20 2.65 -40.23 2 5 1 49 267.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-ethylpiperazin-1-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) 1.72 5.35 -85.69 3 5 2 50 282.432 6 ↓
Hi High (pH 8-9.5) 1.72 1.84 -6.54 1 5 0 45 280.416 6 ↓
Mid Mid (pH 6-8) 1.72 3.07 -38.5 2 5 1 49 281.424 6 ↓

Analogs

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Popular Name: N-[[5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-ethylpiperazin-1-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) 1.65 5.86 -90.12 3 5 2 50 282.432 7 ↓
Mid Mid (pH 6-8) 1.65 3.58 -42.98 2 5 1 49 281.424 7 ↓
Mid Mid (pH 6-8) 1.65 5.85 -99.51 3 5 2 50 282.432 7 ↓

Analogs

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Popular Name: [5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(4-ethylpiperazin-1-yl)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) 0.16 1.68 -94.31 4 5 2 61 226.324 4 ↓
Hi High (pH 8-9.5) 0.16 -1 -6.16 2 5 0 59 224.308 4 ↓
Mid Mid (pH 6-8) 0.16 -0.6 -48.81 3 5 1 60 225.316 4 ↓

Analogs

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Popular Name: 1-[5-[(4-isopropylpiperazin-1-yl)methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[(4-isopropylpiperazin-1-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) 0.83 4.06 -87.89 3 5 2 50 254.378 5 ↓
Mid Mid (pH 6-8) 0.83 4.11 -97.66 3 5 2 50 254.378 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-isopropylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-isopropylpiperazin-1-y…

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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) 1.20 4.92 -87.56 3 5 2 50 268.405 6 ↓
Mid Mid (pH 6-8) 1.20 4.96 -97.69 3 5 2 50 268.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-isopropylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-isopropylpiperazin-1-y…

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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 5.68 -88.83 3 5 2 50 282.432 7 ↓
Mid Mid (pH 6-8) 1.71 5.72 -99.13 3 5 2 50 282.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-isopropylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-isopropylpiperazin-1-y…

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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 5.45 -86.57 3 5 2 50 282.432 6 ↓
Mid Mid (pH 6-8) 1.50 5.49 -97.03 3 5 2 50 282.432 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-isopropylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-isopropylpiperazin-1-y…

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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) 2.01 5.87 -84.48 3 5 2 50 296.459 6 ↓
Mid Mid (pH 6-8) 2.01 5.91 -95.13 3 5 2 50 296.459 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-isopropylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-isopropylpiperazin-1-y…

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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 6.37 -88.93 3 5 2 50 296.459 7 ↓
Mid Mid (pH 6-8) 1.95 6.41 -99.92 3 5 2 50 296.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-isopropylpiperazin-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(4-isopropylpiperazin-1-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) 0.45 2.19 -93.09 4 5 2 61 240.351 4 ↓
Mid Mid (pH 6-8) 0.45 2.23 -102.67 4 5 2 61 240.351 4 ↓

Analogs

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Popular Name: 5-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]isoxazole 5-[[(2S,6R)-2,6-dimethylpiperazi…

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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 1.6 -40.46 2 4 1 46 196.274 2 ↓
Hi High (pH 8-9.5) 0.42 0.26 -6.66 1 4 0 41 195.266 2 ↓

Analogs

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Popular Name: 5-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]isoxazole 5-[[(2S,6S)-2,6-dimethylpiperazi…

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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 1.9 -42.6 2 4 1 46 196.274 2 ↓
Hi High (pH 8-9.5) 0.42 0.72 -5.68 1 4 0 41 195.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]isoxazole 5-[[(2R,6R)-2,6-dimethylpiperazi…

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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 1.82 -44.12 2 4 1 46 196.274 2 ↓
Hi High (pH 8-9.5) 0.42 0.65 -6.1 1 4 0 41 195.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[(4-tert-butylpiperazin-1-yl)methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[(4-tert-butylpiperazin-1-y…

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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) 1.34 4.29 -87.29 3 5 2 50 268.405 5 ↓
Hi High (pH 8-9.5) 1.34 2.15 -42.71 2 5 1 49 267.397 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-tert-butylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-tert-butylpiperazin-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) 1.72 5.14 -86.91 3 5 2 50 282.432 6 ↓
Hi High (pH 8-9.5) 1.72 3.01 -41.85 2 5 1 49 281.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-tert-butylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-tert-butylpiperazin-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) 2.22 5.9 -88.17 3 5 2 50 296.459 7 ↓
Hi High (pH 8-9.5) 2.22 3.76 -42.68 2 5 1 49 295.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-tert-butylpiperazin-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-tert-butylpiperazin-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) 2.01 5.67 -85.95 3 5 2 50 296.459 6 ↓
Hi High (pH 8-9.5) 2.01 3.53 -39.77 2 5 1 49 295.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-tert-butylpiperazin-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(4-tert-butylpiperazin-1-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 2.41 -92.5 4 5 2 61 254.378 4 ↓
Hi High (pH 8-9.5) 0.96 -0.13 -5.89 2 5 0 59 252.362 4 ↓
Hi High (pH 8-9.5) 0.96 0.28 -48.36 3 5 1 60 253.37 4 ↓

Parameters Provided:

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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 = 11864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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