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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-pyrimidin-4-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) 1.23 4.54 -7.25 1 4 0 62 234.328 5 ↓
Lo Low (pH 4.5-6) 1.23 5.47 -45.11 2 4 1 66 235.336 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-pyrimidin-4-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) 1.23 4.92 -7.74 1 4 0 62 234.328 5 ↓
Lo Low (pH 4.5-6) 1.23 5.53 -44.94 2 4 1 66 235.336 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-pyrimidin-4-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) 0.86 3.72 -8.36 2 4 0 76 220.301 4 ↓
Lo Low (pH 4.5-6) 0.86 4.01 -49.46 3 4 1 77 221.309 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-pyrimidin-4-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) 0.86 3.69 -8.69 2 4 0 76 220.301 4 ↓
Lo Low (pH 4.5-6) 0.86 3.99 -49.73 3 4 1 77 221.309 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-pyrimidin-4-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) 2.11 6.07 -7.01 1 4 0 62 262.382 7 ↓
Lo Low (pH 4.5-6) 2.11 7.04 -43.85 2 4 1 66 263.39 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-pyrimidin-4-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) 2.11 6.58 -7.47 1 4 0 62 262.382 7 ↓
Lo Low (pH 4.5-6) 2.11 7.09 -42.75 2 4 1 66 263.39 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-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) 1.61 5.32 -7.03 1 4 0 62 248.355 6 ↓
Lo Low (pH 4.5-6) 1.61 6.28 -43.15 2 4 1 66 249.363 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-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) 1.61 5.82 -7.57 1 4 0 62 248.355 6 ↓
Lo Low (pH 4.5-6) 1.61 6.33 -42.14 2 4 1 66 249.363 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-pyrimidin-4-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) 1.90 5.76 -8.04 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 1.90 6.67 -41.28 2 4 1 66 263.39 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-pyrimidin-4-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) 1.90 5.83 -7.45 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 1.90 6.77 -39.3 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) 2.19 7.08 -7.24 1 5 0 64 295.408 9 ↓
Mid Mid (pH 6-8) 2.19 7.53 -36.95 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) 2.19 6.63 -7.57 1 5 0 64 295.408 9 ↓
Mid Mid (pH 6-8) 2.19 7.85 -38.03 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) 1.31 5.03 -8.17 1 5 0 64 267.354 7 ↓
Mid Mid (pH 6-8) 1.31 6.36 -39.47 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) 1.31 5.16 -8.02 1 5 0 64 267.354 7 ↓
Mid Mid (pH 6-8) 1.31 6.35 -39.47 2 5 1 69 268.362 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-pyrimidin-4-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) -1.29 6.13 -34.29 2 5 0 83 253.327 6 ↓
Hi High (pH 8-9.5) -1.29 4.96 -46.59 1 5 -1 78 252.319 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-pyrimidin-4-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) -1.29 6.08 -34.35 2 5 0 83 253.327 6 ↓
Hi High (pH 8-9.5) -1.29 4.85 -47.16 1 5 -1 78 252.319 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-pyrimidin-4-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) 0.18 2.64 -45.32 4 5 1 85 253.351 6 ↓
Mid Mid (pH 6-8) 0.18 1.36 -9.75 3 5 0 81 252.343 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-pyrimidin-4-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) 0.18 2.64 -45.35 4 5 1 85 253.351 6 ↓
Mid Mid (pH 6-8) 0.18 1.44 -10.91 3 5 0 81 252.343 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-pyrimidin-4-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) 0.85 3.71 -33.84 4 5 1 85 281.405 7 ↓
Hi High (pH 8-9.5) 0.85 2.73 -8.12 3 5 0 81 280.397 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-pyrimidin-4-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) 0.85 4.21 -41.1 4 5 1 85 281.405 7 ↓
Hi High (pH 8-9.5) 0.85 2.81 -8.51 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) 2.36 8.55 -36.73 2 5 1 69 310.443 9 ↓
Mid Mid (pH 6-8) 2.36 7.43 -6.98 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) 2.36 8.55 -36.67 2 5 1 69 310.443 9 ↓
Mid Mid (pH 6-8) 2.36 7.35 -7.81 1 5 0 64 309.435 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-pyrimidin-4-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) -0.41 7.5 -31.66 2 5 0 83 281.381 8 ↓
Hi High (pH 8-9.5) -0.41 7.02 -50.53 1 5 -1 78 280.373 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-pyrimidin-4-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) -0.41 7.68 -32.62 2 5 0 83 281.381 8 ↓
Hi High (pH 8-9.5) -0.41 6.72 -45.92 1 5 -1 78 280.373 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-pyrimidin-4-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) 1.06 3.74 -42.32 4 5 1 85 281.405 8 ↓
Hi High (pH 8-9.5) 1.06 3.05 -9.07 3 5 0 81 280.397 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-pyrimidin-4-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) 1.06 4.23 -42.57 4 5 1 85 281.405 8 ↓
Hi High (pH 8-9.5) 1.06 3.15 -8.35 3 5 0 81 280.397 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-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) 0.55 3.13 -42.05 4 5 1 85 267.378 7 ↓
Mid Mid (pH 6-8) 0.55 2.07 -8.66 3 5 0 81 266.37 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-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) 0.55 3.47 -42.23 4 5 1 85 267.378 7 ↓
Mid Mid (pH 6-8) 0.55 2.41 -8 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) 0.93 4.36 -8.01 2 5 0 78 253.327 6 ↓
Mid Mid (pH 6-8) 0.93 4.66 -43.99 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) 0.93 4.35 -7.99 2 5 0 78 253.327 6 ↓
Mid Mid (pH 6-8) 0.93 4.62 -44.33 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) 2.56 8.12 -7.85 1 5 0 64 309.435 10 ↓
Mid Mid (pH 6-8) 2.56 8.78 -38.03 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) 2.56 8.38 -7.68 1 5 0 64 309.435 10 ↓
Mid Mid (pH 6-8) 2.56 8.82 -37.83 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) 2.06 7.35 -7.88 1 5 0 64 295.408 9 ↓
Mid Mid (pH 6-8) 2.06 8.03 -37.57 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) 2.06 7.62 -7.68 1 5 0 64 295.408 9 ↓
Mid Mid (pH 6-8) 2.06 8.07 -37.39 2 5 1 69 296.416 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-pyrimidin-4-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) -0.61 7.05 -31.17 2 5 0 83 281.381 7 ↓
Hi High (pH 8-9.5) -0.61 6.13 -49.68 1 5 -1 78 280.373 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-pyrimidin-4-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) -0.61 7.06 -32.25 2 5 0 83 281.381 7 ↓
Hi High (pH 8-9.5) -0.61 6.18 -47.22 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) 1.31 5.33 -7.71 2 5 0 78 267.354 7 ↓
Mid Mid (pH 6-8) 1.31 5.58 -43.43 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) 1.31 5.25 -7.87 2 5 0 78 267.354 7 ↓
Mid Mid (pH 6-8) 1.31 5.54 -43.71 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) 1.68 6.31 -7.3 1 5 0 64 281.381 8 ↓
Mid Mid (pH 6-8) 1.68 7.1 -38.1 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) 1.68 5.88 -7.62 1 5 0 64 281.381 8 ↓
Mid Mid (pH 6-8) 1.68 7.14 -37.96 2 5 1 69 282.389 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-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) -0.91 6.74 -31.82 2 5 0 83 267.354 7 ↓
Hi High (pH 8-9.5) -0.91 6.26 -50.27 1 5 -1 78 266.346 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-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) -0.91 6.92 -33.28 2 5 0 83 267.354 7 ↓
Hi High (pH 8-9.5) -0.91 5.96 -45.69 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) 1.68 6 -7.96 1 5 0 64 281.381 8 ↓
Mid Mid (pH 6-8) 1.68 7.28 -38.91 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) 1.68 6 -7.85 1 5 0 64 281.381 8 ↓
Mid Mid (pH 6-8) 1.68 7.28 -38.94 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) 1.98 6.48 -8.13 1 5 0 64 295.408 8 ↓
Mid Mid (pH 6-8) 1.98 7.3 -33.1 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) 1.98 6.37 -8.04 1 5 0 64 295.408 8 ↓
Mid Mid (pH 6-8) 1.98 7.57 -37.07 2 5 1 69 296.416 8 ↓

Parameters Provided:

ring.id = 254118
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 = 254118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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