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

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Popular Name: (3S)-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-amine (3S)-1-[(3-methylisoxazol-5-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) -0.32 2.4 -38.74 3 4 1 56 182.247 2 ↓
Hi High (pH 8-9.5) -0.32 0.18 -51.98 3 4 1 57 182.247 2 ↓
Lo Low (pH 4.5-6) -0.32 2.69 -123.11 4 4 2 58 183.255 2 ↓

Analogs

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Popular Name: (3R)-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-amine (3R)-1-[(3-methylisoxazol-5-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) -0.32 2.31 -39.82 3 4 1 56 182.247 2 ↓
Hi High (pH 8-9.5) -0.32 0.25 -51.02 3 4 1 57 182.247 2 ↓
Lo Low (pH 4.5-6) -0.32 2.59 -121.84 4 4 2 58 183.255 2 ↓

Analogs

45655745
45655745
45655747
45655747

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-amine (3S)-N-methyl-1-[(3-methylisoxaz…

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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) 0.59 3.26 -40.62 2 4 1 42 196.274 3 ↓
Hi High (pH 8-9.5) 0.59 2.07 -44.73 2 4 1 46 196.274 3 ↓
Lo Low (pH 4.5-6) 0.59 4.56 -117.82 3 4 2 47 197.282 3 ↓

Analogs

45655745
45655745
45655747
45655747

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-amine (3R)-N-methyl-1-[(3-methylisoxaz…

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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) 0.59 3.13 -40.04 2 4 1 42 196.274 3 ↓
Hi High (pH 8-9.5) 0.59 2.03 -45.91 2 4 1 46 196.274 3 ↓
Lo Low (pH 4.5-6) 0.59 4.37 -117.17 3 4 2 47 197.282 3 ↓

Analogs

45655745
45655745
45655747
45655747

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-amine (3R)-N-ethyl-1-[(3-methylisoxazo…

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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) 0.97 4.05 -41.2 2 4 1 42 210.301 4 ↓
Hi High (pH 8-9.5) 0.97 2.89 -44.27 2 4 1 46 210.301 4 ↓
Lo Low (pH 4.5-6) 0.97 5.24 -117.55 3 4 2 47 211.309 4 ↓

Analogs

45655745
45655745
45655747
45655747

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-amine (3S)-N-ethyl-1-[(3-methylisoxazo…

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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) 0.97 4.11 -40.01 2 4 1 42 210.301 4 ↓
Hi High (pH 8-9.5) 0.97 2.91 -44.12 2 4 1 46 210.301 4 ↓
Lo Low (pH 4.5-6) 0.97 5.28 -117.59 3 4 2 47 211.309 4 ↓

Analogs

45655745
45655745
45655747
45655747

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-methylisoxazol-5-yl)methyl]-N-propyl-pyrrolidin-3-amine (3R)-1-[(3-methylisoxazol-5-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) 1.47 4.81 -41.35 2 4 1 42 224.328 5 ↓
Hi High (pH 8-9.5) 1.47 3.65 -45.28 2 4 1 46 224.328 5 ↓
Lo Low (pH 4.5-6) 1.47 6 -119.72 3 4 2 47 225.336 5 ↓

Analogs

45655745
45655745
45655747
45655747

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3-methylisoxazol-5-yl)methyl]-N-propyl-pyrrolidin-3-amine (3S)-1-[(3-methylisoxazol-5-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) 1.47 4.85 -40.55 2 4 1 42 224.328 5 ↓
Hi High (pH 8-9.5) 1.47 3.58 -46.13 2 4 1 46 224.328 5 ↓
Lo Low (pH 4.5-6) 1.47 6.03 -120.49 3 4 2 47 225.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(3-methylisoxazol-5-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) -0.01 3.39 -112.4 4 4 2 58 197.282 3 ↓
Hi High (pH 8-9.5) -0.01 3.01 -41 3 4 1 56 196.274 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-yl]methanamine [(3S)-1-[(3-methylisoxazol-5-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) -0.01 3.29 -112.7 4 4 2 58 197.282 3 ↓
Hi High (pH 8-9.5) -0.01 2.91 -40.46 3 4 1 56 196.274 3 ↓

Analogs

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Popular Name: 1-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(2R)-2-ethylpyrrolidin-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) 1.53 5.98 -93.09 3 4 2 47 225.336 5 ↓
Hi High (pH 8-9.5) 1.53 4.53 -37.51 2 4 1 42 224.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(2S)-2-ethylpyrrolidin-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) 1.53 6.11 -92.48 3 4 2 47 225.336 5 ↓
Hi High (pH 8-9.5) 1.53 4.65 -37.39 2 4 1 42 224.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2R)-2-ethylpyrrolidin-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) 1.91 6.84 -93.06 3 4 2 47 239.363 6 ↓
Hi High (pH 8-9.5) 1.91 5.46 -37.33 2 4 1 42 238.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2S)-2-ethylpyrrolidin-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) 1.91 6.97 -92.36 3 4 2 47 239.363 6 ↓
Hi High (pH 8-9.5) 1.91 5.59 -37.29 2 4 1 42 238.355 6 ↓

Analogs

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Popular Name: N-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2S)-2-ethylpyrrolidin-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) 2.41 7.69 -93.68 3 4 2 47 253.39 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2R)-2-ethylpyrrolidin-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) 2.41 7.66 -95.52 3 4 2 47 253.39 7 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2R)-2-ethylpyrrolidin-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) 2.20 7.36 -92.37 3 4 2 47 253.39 6 ↓
Hi High (pH 8-9.5) 2.20 6.17 -37.23 2 4 1 42 252.382 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2S)-2-ethylpyrrolidin-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) 2.20 7.49 -91.71 3 4 2 47 253.39 6 ↓
Hi High (pH 8-9.5) 2.20 6.29 -37.17 2 4 1 42 252.382 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[(2R)-2-ethylpyrrolidin-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) 2.72 7.77 -90.49 3 4 2 47 267.417 6 ↓
Hi High (pH 8-9.5) 2.72 6.55 -37.15 2 4 1 42 266.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[(2S)-2-ethylpyrrolidin-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) 2.72 7.92 -89.84 3 4 2 47 267.417 6 ↓
Hi High (pH 8-9.5) 2.72 6.68 -37.06 2 4 1 42 266.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[(2R)-2-ethylpyrrolidin-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) 2.65 8.29 -95.23 3 4 2 47 267.417 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[(2S)-2-ethylpyrrolidin-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) 2.65 8.41 -94.54 3 4 2 47 267.417 7 ↓

Analogs

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Popular Name: [5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2R)-2-ethylpyrrolidin-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) 1.16 4.11 -98.1 4 4 2 58 211.309 4 ↓
Hi High (pH 8-9.5) 1.16 3.71 -35.67 3 4 1 56 210.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2S)-2-ethylpyrrolidin-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) 1.16 4.23 -97.47 4 4 2 58 211.309 4 ↓
Hi High (pH 8-9.5) 1.16 3.83 -35.65 3 4 1 56 210.301 4 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(2R)-2-methylpyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 5.29 -94.13 3 4 2 47 211.309 4 ↓
Hi High (pH 8-9.5) 1.00 3.84 -38.94 2 4 1 42 210.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(2S)-2-methylpyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 5.25 -92.74 3 4 2 47 211.309 4 ↓
Hi High (pH 8-9.5) 1.00 3.8 -38.15 2 4 1 42 210.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2S)-2-methylpyrrolidin-…

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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) 1.37 6.19 -92.23 3 4 2 47 225.336 5 ↓
Hi High (pH 8-9.5) 1.37 4.81 -35.97 2 4 1 42 224.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2R)-2-methylpyrrolidin-…

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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) 1.37 6.05 -93.84 3 4 2 47 225.336 5 ↓
Hi High (pH 8-9.5) 1.37 4.67 -36.52 2 4 1 42 224.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2S)-2-methylpyrrolidin-…

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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) 1.87 6.94 -93.75 3 4 2 47 239.363 6 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2R)-2-methylpyrrolidin-…

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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) 1.87 6.8 -95.25 3 4 2 47 239.363 6 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2R)-2-methylpyrrolidin-…

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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) 1.67 6.67 -93.4 3 4 2 47 239.363 5 ↓
Hi High (pH 8-9.5) 1.67 5.45 -38.75 2 4 1 42 238.355 5 ↓

Analogs

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Popular Name: N-[[5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2S)-2-methylpyrrolidin-…

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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) 1.67 6.62 -91.92 3 4 2 47 239.363 5 ↓
Hi High (pH 8-9.5) 1.67 5.41 -38.06 2 4 1 42 238.355 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-[[(2R)-2-methylpy…

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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) 2.18 7.1 -91.5 3 4 2 47 253.39 5 ↓
Hi High (pH 8-9.5) 2.18 5.86 -38.51 2 4 1 42 252.382 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-[[(2S)-2-methylpy…

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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) 2.18 7.05 -90.12 3 4 2 47 253.39 5 ↓
Hi High (pH 8-9.5) 2.18 5.82 -37.8 2 4 1 42 252.382 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-[[(2R)-2-methylpy…

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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) 2.12 7.59 -96.26 3 4 2 47 253.39 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-[[(2S)-2-methylpy…

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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) 2.12 7.56 -94.8 3 4 2 47 253.39 6 ↓

Analogs

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Popular Name: [5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2R)-2-methylpyrrolidin-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) 0.62 3.42 -99.15 4 4 2 58 197.282 3 ↓
Hi High (pH 8-9.5) 0.62 3.01 -39.12 3 4 1 56 196.274 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2S)-2-methylpyrrolidin-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) 0.62 3.38 -97.73 4 4 2 58 197.282 3 ↓
Hi High (pH 8-9.5) 0.62 2.97 -38.39 3 4 1 56 196.274 3 ↓

Analogs

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Popular Name: N-[[5-(pyrrolidin-1-ylmethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(pyrrolidin-1-ylmethyl)iso…

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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 5.55 -94.06 3 4 2 47 211.309 5 ↓
Hi High (pH 8-9.5) 1.04 4.18 -38.19 2 4 1 42 210.301 5 ↓

Analogs

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Popular Name: N-[[5-(pyrrolidin-1-ylmethyl)isoxazol-3-yl]methyl]propan-1-amine N-[[5-(pyrrolidin-1-ylmethyl)iso…

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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) 1.54 6.31 -95.5 3 4 2 47 225.336 6 ↓

Analogs

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Popular Name: N-[[5-(pyrrolidin-1-ylmethyl)isoxazol-3-yl]methyl]propan-2-amine N-[[5-(pyrrolidin-1-ylmethyl)iso…

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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 6.08 -93.39 3 4 2 47 225.336 5 ↓
Hi High (pH 8-9.5) 1.34 4.88 -38.05 2 4 1 42 224.328 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-(pyrrolidin-1-ylmethyl)isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-(pyrrolidin-1-ylm…

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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 6.5 -91.52 3 4 2 47 239.363 5 ↓
Hi High (pH 8-9.5) 1.85 5.26 -37.97 2 4 1 42 238.355 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-(pyrrolidin-1-ylmethyl)isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-(pyrrolidin-1-ylm…

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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) 1.79 7 -96.23 3 4 2 47 239.363 6 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(3R)-3-methylpyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 5.24 -96.08 3 4 2 47 211.309 4 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(3S)-3-methylpyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 5.24 -95.83 3 4 2 47 211.309 4 ↓

Analogs

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Popular Name: N-[[5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(3S)-3-methylpyrrolidin-…

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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) 1.52 6.11 -95.8 3 4 2 47 225.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(3R)-3-methylpyrrolidin-…

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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) 1.52 6.05 -95.7 3 4 2 47 225.336 5 ↓

Analogs

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Popular Name: N-[[5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(3S)-3-methylpyrrolidin-…

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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) 2.02 6.87 -97.32 3 4 2 47 239.363 6 ↓

Analogs

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Popular Name: N-[[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(3R)-3-methylpyrrolidin-…

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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) 2.02 6.8 -97.15 3 4 2 47 239.363 6 ↓

Analogs

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Popular Name: N-[[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(3R)-3-methylpyrrolidin-…

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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) 1.81 6.62 -95.41 3 4 2 47 239.363 5 ↓

Parameters Provided:

ring.id = 14177
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 = 14177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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