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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-pyrazin-2-ylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.45 2.63 -8.36 1 4 0 62 234.328 5 ↓
Lo Low (pH 4.5-6) 1.45 3.86 -44.8 2 4 1 66 235.336 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-pyrazin-2-ylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 1.45 2.77 -8.59 1 4 0 62 234.328 5 ↓
Lo Low (pH 4.5-6) 1.45 3.7 -42.87 2 4 1 66 235.336 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-pyrazin-2-ylsulfanyl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-pyr…

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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) 1.08 2.52 -9.1 2 4 0 76 220.301 4 ↓
Lo Low (pH 4.5-6) 1.08 2.79 -48.7 3 4 1 77 221.309 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-pyrazin-2-ylsulfanyl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-pyr…

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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) 1.08 2.47 -8.68 2 4 0 76 220.301 4 ↓
Lo Low (pH 4.5-6) 1.08 2.74 -49.01 3 4 1 77 221.309 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-pyrazin-2-ylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(propylamin…

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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) 2.33 4.29 -8.02 1 4 0 62 262.382 7 ↓
Lo Low (pH 4.5-6) 2.33 5.47 -42.94 2 4 1 66 263.39 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-pyrazin-2-ylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(propylamin…

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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) 2.33 4.24 -7.21 1 4 0 62 262.382 7 ↓
Lo Low (pH 4.5-6) 2.33 5.26 -40.47 2 4 1 66 263.39 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-pyrazin-2-ylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.83 3.54 -8.24 1 4 0 62 248.355 6 ↓
Lo Low (pH 4.5-6) 1.83 4.71 -42.29 2 4 1 66 249.363 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-pyrazin-2-ylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.83 3.48 -7.27 1 4 0 62 248.355 6 ↓
Lo Low (pH 4.5-6) 1.83 4.5 -40.01 2 4 1 66 249.363 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-pyrazin-2-ylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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 3.99 -9.27 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 2.12 4.91 -42.55 2 4 1 66 263.39 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-pyrazin-2-ylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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 4.13 -6.61 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 2.12 4.95 -40.05 2 4 1 66 263.39 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) 2.41 5.43 -7.2 1 5 0 64 295.408 9 ↓
Mid Mid (pH 6-8) 2.41 5.88 -36.29 2 5 1 69 296.416 9 ↓

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) 2.41 4.98 -7.87 1 5 0 64 295.408 9 ↓
Mid Mid (pH 6-8) 2.41 6.2 -37.88 2 5 1 69 296.416 9 ↓

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) 1.53 3.38 -7.93 1 5 0 64 267.354 7 ↓
Mid Mid (pH 6-8) 1.53 4.71 -38.82 2 5 1 69 268.362 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) 1.53 4.16 -7.96 1 5 0 64 267.354 7 ↓
Mid Mid (pH 6-8) 1.53 4.67 -39.87 2 5 1 69 268.362 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-pyrazin-2-ylsulfanyl-propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) -1.07 4.14 -32.51 2 5 0 83 253.327 6 ↓
Hi High (pH 8-9.5) -1.07 2.91 -44.92 1 5 -1 78 252.319 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-pyrazin-2-ylsulfanyl-propanoic (2R)-2-cyclopropyl-2-(methylamin…

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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) -1.07 4.43 -35.17 2 5 0 83 253.327 6 ↓
Hi High (pH 8-9.5) -1.07 3.17 -48.47 1 5 -1 78 252.319 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-pyrazin-2-ylsulfanyl-propanamide (2S)-2-cyclopropyl-2-(methylamin…

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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) 0.40 0.7 -46.27 4 5 1 85 253.351 6 ↓
Mid Mid (pH 6-8) 0.40 -0.47 -9.07 3 5 0 81 252.343 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-pyrazin-2-ylsulfanyl-propanamide (2R)-2-cyclopropyl-2-(methylamin…

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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) 0.40 0.63 -44.59 4 5 1 85 253.351 6 ↓
Mid Mid (pH 6-8) 0.40 -0.13 -8.98 3 5 0 81 252.343 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-pyrazin-2-ylsulfanyl-propanamide (2S)-2-cyclopropyl-2-(isopropyla…

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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) 1.07 2.19 -39.76 4 5 1 85 281.405 7 ↓
Hi High (pH 8-9.5) 1.07 0.01 -7.91 3 5 0 81 280.397 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-pyrazin-2-ylsulfanyl-propanamide (2R)-2-cyclopropyl-2-(isopropyla…

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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) 1.07 2.54 -40.81 4 5 1 85 281.405 7 ↓
Hi High (pH 8-9.5) 1.07 1.02 -8.34 3 5 0 81 280.397 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) 2.58 6.96 -35.07 2 5 1 69 310.443 9 ↓
Mid Mid (pH 6-8) 2.58 5.63 -7.92 1 5 0 64 309.435 9 ↓

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) 2.58 6.59 -35.43 2 5 1 69 310.443 9 ↓
Mid Mid (pH 6-8) 2.58 5.14 -7.03 1 5 0 64 309.435 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-pyrazin-2-ylsulfanyl-propanoic (2S)-2-cyclopropyl-2-(propylamin…

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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) -0.19 5.73 -30.66 2 5 0 83 281.381 8 ↓
Hi High (pH 8-9.5) -0.19 4.54 -45.76 1 5 -1 78 280.373 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-pyrazin-2-ylsulfanyl-propanoic (2R)-2-cyclopropyl-2-(propylamin…

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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) -0.19 6.01 -32.34 2 5 0 83 281.381 8 ↓
Hi High (pH 8-9.5) -0.19 4.82 -49.09 1 5 -1 78 280.373 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-pyrazin-2-ylsulfanyl-propanamide (2S)-2-cyclopropyl-2-(propylamin…

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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 2.24 -41.98 4 5 1 85 281.405 8 ↓
Hi High (pH 8-9.5) 1.28 1.18 -8.64 3 5 0 81 280.397 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-pyrazin-2-ylsulfanyl-propanamide (2R)-2-cyclopropyl-2-(propylamin…

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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 2.6 -42.39 4 5 1 85 281.405 8 ↓
Hi High (pH 8-9.5) 1.28 1.52 -8.12 3 5 0 81 280.397 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-pyrazin-2-ylsulfanyl-propanamide (2S)-2-cyclopropyl-2-(ethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 1.48 -41.45 4 5 1 85 267.378 7 ↓
Mid Mid (pH 6-8) 0.77 0.43 -8.76 3 5 0 81 266.37 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-pyrazin-2-ylsulfanyl-propanamide (2R)-2-cyclopropyl-2-(ethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 1.84 -41.86 4 5 1 85 267.378 7 ↓
Mid Mid (pH 6-8) 0.77 0.76 -8.14 3 5 0 81 266.37 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) 1.15 3.1 -7.96 2 5 0 78 253.327 6 ↓
Mid Mid (pH 6-8) 1.15 3.31 -43.66 3 5 1 80 254.335 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) 1.15 3.01 -7.98 2 5 0 78 253.327 6 ↓
Mid Mid (pH 6-8) 1.15 3.28 -44.09 3 5 1 80 254.335 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) 2.78 6.49 -7.59 1 5 0 64 309.435 10 ↓
Mid Mid (pH 6-8) 2.78 6.81 -35.8 2 5 1 69 310.443 10 ↓

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) 2.78 6.73 -7.58 1 5 0 64 309.435 10 ↓
Mid Mid (pH 6-8) 2.78 7.13 -37.34 2 5 1 69 310.443 10 ↓

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) 2.28 5.72 -7.64 1 5 0 64 295.408 9 ↓
Mid Mid (pH 6-8) 2.28 6.38 -36.92 2 5 1 69 296.416 9 ↓

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) 2.28 5.97 -7.55 1 5 0 64 295.408 9 ↓
Mid Mid (pH 6-8) 2.28 6.42 -36.67 2 5 1 69 296.416 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-pyrazin-2-ylsulfanyl-propanoic (2S)-2-cyclopropyl-2-(isopropyla…

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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) -0.40 4.55 -31.97 2 5 0 83 281.381 7 ↓
Hi High (pH 8-9.5) -0.40 4.34 -44.16 1 5 -1 78 280.373 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-pyrazin-2-ylsulfanyl-propanoic (2R)-2-cyclopropyl-2-(isopropyla…

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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) -0.40 5.14 -32.26 2 5 0 83 281.381 7 ↓
Hi High (pH 8-9.5) -0.40 4.68 -48.76 1 5 -1 78 280.373 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) 1.53 4.03 -7.65 2 5 0 78 267.354 7 ↓
Mid Mid (pH 6-8) 1.53 4.24 -43.08 3 5 1 80 268.362 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) 1.53 3.94 -7.76 2 5 0 78 267.354 7 ↓
Mid Mid (pH 6-8) 1.53 4.2 -43.43 3 5 1 80 268.362 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) 1.90 4.67 -7.28 1 5 0 64 281.381 8 ↓
Mid Mid (pH 6-8) 1.90 5.12 -35.99 2 5 1 69 282.389 8 ↓

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) 1.90 4.22 -7.94 1 5 0 64 281.381 8 ↓
Mid Mid (pH 6-8) 1.90 5.44 -37.47 2 5 1 69 282.389 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-pyrazin-2-ylsulfanyl-propanoic (2S)-2-cyclopropyl-2-(ethylamino…

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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 4.97 -30.64 2 5 0 83 267.354 7 ↓
Hi High (pH 8-9.5) -0.69 3.78 -45.45 1 5 -1 78 266.346 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-pyrazin-2-ylsulfanyl-propanoic (2R)-2-cyclopropyl-2-(ethylamino…

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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 5.24 -32.95 2 5 0 83 267.354 7 ↓
Hi High (pH 8-9.5) -0.69 4.07 -48.86 1 5 -1 78 266.346 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) 1.90 4.85 -7.84 1 5 0 64 281.381 8 ↓
Mid Mid (pH 6-8) 1.90 5.6 -39.36 2 5 1 69 282.389 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) 1.90 4.35 -7.75 1 5 0 64 281.381 8 ↓
Mid Mid (pH 6-8) 1.90 5.63 -38.25 2 5 1 69 282.389 8 ↓

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) 2.20 4.7 -6.41 1 5 0 64 295.408 8 ↓
Mid Mid (pH 6-8) 2.20 5.64 -36.1 2 5 1 69 296.416 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 2.20 4.58 -6.96 1 5 0 64 295.408 8 ↓
Mid Mid (pH 6-8) 2.20 5.65 -36.02 2 5 1 69 296.416 8 ↓

Parameters Provided:

ring.id = 254067
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 = 254067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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