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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: (1R)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-ethanamine (1R)-2-(1,3-benzodioxol-5-yloxy)…

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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) 1.62 3.07 -45.82 3 4 1 55 222.264 4 ↓
Hi High (pH 8-9.5) 1.62 2.73 -5.51 2 4 0 54 221.256 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-ethanamine (1S)-2-(1,3-benzodioxol-5-yloxy)…

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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) 1.62 3.27 -45.78 3 4 1 55 222.264 4 ↓
Hi High (pH 8-9.5) 1.62 2.89 -6.28 2 4 0 54 221.256 4 ↓

Analogs

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Popular Name: (1R)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-ethanol (1R)-2-(1,3-benzodioxol-5-yloxy)…

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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) 2.11 2.86 -7.88 1 4 0 48 222.24 4 ↓

Analogs

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Popular Name: (1S)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-ethanol (1S)-2-(1,3-benzodioxol-5-yloxy)…

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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) 2.11 2.87 -7.83 1 4 0 48 222.24 4 ↓

Analogs

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Popular Name: N-[(1R)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-ethyl]propan-1-amine N-[(1R)-2-(1,3-benzodioxol-5-ylo…

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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) 3.40 6.44 -43.57 2 4 1 44 264.345 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-ethyl]propan-1-amine N-[(1S)-2-(1,3-benzodioxol-5-ylo…

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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) 3.40 6.33 -43.49 2 4 1 44 264.345 7 ↓

Analogs

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Popular Name: (1R)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-N-ethyl-ethanamine (1R)-2-(1,3-benzodioxol-5-yloxy)…

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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) 2.90 5.69 -42.77 2 4 1 44 250.318 6 ↓

Analogs

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Popular Name: (1S)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-N-ethyl-ethanamine (1S)-2-(1,3-benzodioxol-5-yloxy)…

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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) 2.90 5.58 -42.53 2 4 1 44 250.318 6 ↓

Analogs

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Popular Name: (1R)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-N-methyl-ethanamine (1R)-2-(1,3-benzodioxol-5-yloxy)…

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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) 2.53 4.84 -43.79 2 4 1 44 236.291 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(1,3-benzodioxol-5-yloxy)-1-cyclopropyl-N-methyl-ethanamine (1S)-2-(1,3-benzodioxol-5-yloxy)…

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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) 2.53 4.74 -43.72 2 4 1 44 236.291 5 ↓

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-(1,3-benzodioxol-5-yloxy)…

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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) 2.38 3.16 -13 1 5 0 64 260.293 5 ↓
Lo Low (pH 4.5-6) 2.38 4.66 -58.91 2 5 1 68 261.301 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-(1,3-benzodioxol-5-yloxy)…

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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) 2.38 3.32 -11.87 1 5 0 64 260.293 5 ↓
Lo Low (pH 4.5-6) 2.38 4.78 -57.31 2 5 1 68 261.301 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-(1,3-benzodioxol-5-yloxy)…

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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) 2.76 4.93 -9.84 1 5 0 64 274.32 6 ↓
Lo Low (pH 4.5-6) 2.76 5.51 -56.07 2 5 1 68 275.328 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-(1,3-benzodioxol-5-yloxy)…

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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) 2.76 4.08 -12.1 1 5 0 64 274.32 6 ↓
Lo Low (pH 4.5-6) 2.76 5.62 -54.46 2 5 1 68 275.328 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-propanenitrile (2S)-2-amino-3-(1,3-benzodioxol-…

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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 2.71 -12.08 2 5 0 78 246.266 4 ↓
Lo Low (pH 4.5-6) 2.01 3.02 -56.04 3 5 1 79 247.274 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-propanenitrile (2R)-2-amino-3-(1,3-benzodioxol-…

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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 3.08 -12.41 2 5 0 78 246.266 4 ↓
Lo Low (pH 4.5-6) 2.01 3.42 -54.98 3 5 1 79 247.274 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-(1,3-benzodioxol-5-yloxy)…

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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) 3.26 5.68 -9.82 1 5 0 64 288.347 7 ↓
Lo Low (pH 4.5-6) 3.26 6.27 -57.25 2 5 1 68 289.355 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-(1,3-benzodioxol-5-yloxy)…

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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) 3.26 4.84 -12.1 1 5 0 64 288.347 7 ↓
Lo Low (pH 4.5-6) 3.26 6.38 -55.53 2 5 1 68 289.355 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-(1,3-benzodioxol-5-yloxy)…

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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) 3.06 4.81 -11.57 1 5 0 64 288.347 6 ↓
Lo Low (pH 4.5-6) 3.06 5.78 -55.15 2 5 1 68 289.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-(1,3-benzodioxol-5-yloxy)…

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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) 3.06 4.96 -11.31 1 5 0 64 288.347 6 ↓
Lo Low (pH 4.5-6) 3.06 5.97 -53 2 5 1 68 289.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(ethylamino)propanoic (2R)-3-(1,3-benzodioxol-5-yloxy)…

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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) 0.24 6.53 -39.8 2 6 0 84 293.319 7 ↓
Hi High (pH 8-9.5) 0.24 5.17 -46.69 1 6 -1 80 292.311 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(ethylamino)propanoic (2S)-3-(1,3-benzodioxol-5-yloxy)…

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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) 0.24 6.56 -41.63 2 6 0 84 293.319 7 ↓
Hi High (pH 8-9.5) 0.24 5.99 -49.24 1 6 -1 80 292.311 7 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-propanamide (2S)-2-amino-3-(1,3-benzodioxol-…

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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 0.21 -51.39 5 6 1 98 265.289 5 ↓
Mid Mid (pH 6-8) 0.96 -0.07 -10.13 4 6 0 97 264.281 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-propanamide (2R)-2-amino-3-(1,3-benzodioxol-…

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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 -0.13 -51.04 5 6 1 98 265.289 5 ↓
Mid Mid (pH 6-8) 0.96 -0.49 -8.03 4 6 0 97 264.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(methylamino)propanamide (2R)-3-(1,3-benzodioxol-5-yloxy)…

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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) 1.33 1.69 -57.79 4 6 1 87 279.316 6 ↓
Mid Mid (pH 6-8) 1.33 0.44 -12.45 3 6 0 83 278.308 6 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(methylamino)propanamide (2S)-3-(1,3-benzodioxol-5-yloxy)…

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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) 1.33 1.53 -58.35 4 6 1 87 279.316 6 ↓
Mid Mid (pH 6-8) 1.33 0.17 -12.77 3 6 0 83 278.308 6 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-propanoic (2S)-2-amino-3-(1,3-benzodioxol-…

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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) -0.51 3.88 -41.3 3 6 0 95 265.265 5 ↓
Hi High (pH 8-9.5) -0.51 3.58 -51.85 2 6 -1 94 264.257 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-propanoic (2R)-2-amino-3-(1,3-benzodioxol-…

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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) -0.51 3.86 -41.75 3 6 0 95 265.265 5 ↓
Hi High (pH 8-9.5) -0.51 3.64 -51.32 2 6 -1 94 264.257 5 ↓

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(ethylamino)propanamide (2R)-3-(1,3-benzodioxol-5-yloxy)…

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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) 1.70 2.49 -54.64 4 6 1 87 293.343 7 ↓
Mid Mid (pH 6-8) 1.70 1.35 -12.12 3 6 0 83 292.335 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(ethylamino)propanamide (2S)-3-(1,3-benzodioxol-5-yloxy)…

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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) 1.70 2.35 -55.26 4 6 1 87 293.343 7 ↓
Mid Mid (pH 6-8) 1.70 1.03 -12.38 3 6 0 83 292.335 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(methylamino)propanoic (2R)-3-(1,3-benzodioxol-5-yloxy)…

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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 5.72 -42.46 2 6 0 84 279.292 6 ↓
Hi High (pH 8-9.5) -0.14 4.3 -46.1 1 6 -1 80 278.284 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-2-(methylamino)propanoic (2S)-3-(1,3-benzodioxol-5-yloxy)…

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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 5.75 -44.43 2 6 0 84 279.292 6 ↓
Hi High (pH 8-9.5) -0.14 5.11 -48.73 1 6 -1 80 278.284 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) 2.08 3.67 -7.43 2 6 0 80 279.292 6 ↓
Lo Low (pH 4.5-6) 2.08 3.94 -45.68 3 6 1 82 280.3 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) 2.08 3.36 -6.81 2 6 0 80 279.292 6 ↓
Lo Low (pH 4.5-6) 2.08 3.67 -45.47 3 6 1 82 280.3 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) 2.46 4.58 -6.62 2 6 0 80 293.319 7 ↓
Mid Mid (pH 6-8) 2.46 4.87 -45.09 3 6 1 82 294.327 7 ↓

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) 2.46 4.27 -6.99 2 6 0 80 293.319 7 ↓
Mid Mid (pH 6-8) 2.46 4.59 -44.8 3 6 1 82 294.327 7 ↓

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) 2.46 4.06 -6.66 1 6 0 66 293.319 7 ↓
Mid Mid (pH 6-8) 2.46 5.41 -41.46 2 6 1 71 294.327 7 ↓

Analogs

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Popular Name: methyl methyl

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 4.71 -7.17 1 6 0 66 293.319 7 ↓
Mid Mid (pH 6-8) 2.46 5.32 -41.44 2 6 1 71 294.327 7 ↓

Parameters Provided:

ring.id = 249559
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 = 249559 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=249559&filter.purchasability=annotated

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