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Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.51 -0.21 -45.61 2 5 -1 99 235.292 4 ↓
Mid Mid (pH 6-8) 1.06 1.78 -13.31 3 5 0 96 236.3 4 ↓
Lo Low (pH 4.5-6) 1.06 2.05 -60.26 4 5 1 97 237.308 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.51 -0.26 -43.55 2 5 -1 99 235.292 4 ↓
Mid Mid (pH 6-8) 1.06 1.72 -13.2 3 5 0 96 236.3 4 ↓
Lo Low (pH 4.5-6) 1.06 2.02 -60.62 4 5 1 97 237.308 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-pyrimidin-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) 1.77 3.57 -11.91 1 4 0 62 234.328 5 ↓
Lo Low (pH 4.5-6) 1.77 4.75 -45.8 2 4 1 66 235.336 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-pyrimidin-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) 1.77 3.74 -10.94 1 4 0 62 234.328 5 ↓
Lo Low (pH 4.5-6) 1.77 4.66 -41.18 2 4 1 66 235.336 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-pyrimidin-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) 1.39 3.5 -10.71 2 4 0 76 220.301 4 ↓
Lo Low (pH 4.5-6) 1.39 3.75 -48.26 3 4 1 77 221.309 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-pyrimidin-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) 1.39 3.44 -11.55 2 4 0 76 220.301 4 ↓
Lo Low (pH 4.5-6) 1.39 3.71 -48.78 3 4 1 77 221.309 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(5-methylpyrimidin-2-yl)sulfanyl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-(5-…

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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) 1.88 4.12 -10.99 2 4 0 76 234.328 4 ↓
Lo Low (pH 4.5-6) 1.88 4.39 -47.8 3 4 1 77 235.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-(5-methylpyrimidin-2-yl)sulfanyl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-(5-…

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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) 1.88 4.08 -10.37 2 4 0 76 234.328 4 ↓
Lo Low (pH 4.5-6) 1.88 4.34 -48.3 3 4 1 77 235.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 3.66 -11.9 2 4 0 76 234.328 4 ↓
Lo Low (pH 4.5-6) 1.83 3.93 -49.12 3 4 1 77 235.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 4.05 -10.91 2 4 0 76 234.328 4 ↓
Lo Low (pH 4.5-6) 1.83 4.31 -48.78 3 4 1 77 235.336 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-pyrimidin-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) 2.65 5.23 -11.7 1 4 0 62 262.382 7 ↓
Lo Low (pH 4.5-6) 2.65 6.35 -44.03 2 4 1 66 263.39 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-pyrimidin-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) 2.65 5.11 -7.91 1 4 0 62 262.382 7 ↓
Lo Low (pH 4.5-6) 2.65 6.22 -38.79 2 4 1 66 263.39 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-pyrimidin-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) 2.14 4.64 -9.83 1 4 0 62 248.355 6 ↓
Lo Low (pH 4.5-6) 2.14 5.59 -43.4 2 4 1 66 249.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-pyrimidin-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) 2.14 4.45 -8.14 1 4 0 62 248.355 6 ↓
Lo Low (pH 4.5-6) 2.14 5.46 -38.34 2 4 1 66 249.363 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-pyrimidin-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) 2.44 4.95 -11.7 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 2.44 5.88 -42.64 2 4 1 66 263.39 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-pyrimidin-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) 2.44 5.14 -7.96 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 2.44 6.08 -36.85 2 4 1 66 263.39 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(5-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) 3.13 5.86 -11.27 1 4 0 62 276.409 7 ↓
Lo Low (pH 4.5-6) 3.13 6.98 -43.59 2 4 1 66 277.417 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(5-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) 3.13 5.74 -7.51 1 4 0 62 276.409 7 ↓
Lo Low (pH 4.5-6) 3.13 6.85 -38.34 2 4 1 66 277.417 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(5-methylpyrimidin-2-yl)sulfanyl-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) 2.25 4.27 -10.02 1 4 0 62 248.355 5 ↓
Lo Low (pH 4.5-6) 2.25 5.59 -43.82 2 4 1 66 249.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(5-methylpyrimidin-2-yl)sulfanyl-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) 2.25 4.11 -9.55 1 4 0 62 248.355 5 ↓
Lo Low (pH 4.5-6) 2.25 5.42 -44.89 2 4 1 66 249.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanyl-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) 2.62 5.27 -9.48 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 2.62 6.22 -42.91 2 4 1 66 263.39 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanyl-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) 2.62 5.08 -7.65 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 2.62 6.09 -37.92 2 4 1 66 263.39 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanyl-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) 2.92 5.83 -7.38 1 4 0 62 276.409 6 ↓
Lo Low (pH 4.5-6) 2.92 6.53 -36.94 2 4 1 66 277.417 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanyl-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) 2.92 5.53 -9.05 1 4 0 62 276.409 6 ↓
Lo Low (pH 4.5-6) 2.92 6.5 -42.07 2 4 1 66 277.417 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(4-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) 3.08 5.83 -11.92 1 4 0 62 276.409 7 ↓
Lo Low (pH 4.5-6) 3.08 6.95 -44.05 2 4 1 66 277.417 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(4-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) 3.08 5.71 -7.92 1 4 0 62 276.409 7 ↓
Lo Low (pH 4.5-6) 3.08 6.82 -38.68 2 4 1 66 277.417 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanyl-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) 2.21 4.21 -8.33 1 4 0 62 248.355 5 ↓
Lo Low (pH 4.5-6) 2.21 5.56 -44.27 2 4 1 66 249.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanyl-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) 2.21 4.35 -10.96 1 4 0 62 248.355 5 ↓
Lo Low (pH 4.5-6) 2.21 5.39 -45.29 2 4 1 66 249.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanyl-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) 2.58 5.24 -10.04 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 2.58 6.19 -43.41 2 4 1 66 263.39 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanyl-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) 2.58 5.05 -8.09 1 4 0 62 262.382 6 ↓
Lo Low (pH 4.5-6) 2.58 6.06 -38.26 2 4 1 66 263.39 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanyl-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) 2.88 5.8 -7.81 1 4 0 62 276.409 6 ↓
Lo Low (pH 4.5-6) 2.88 6.5 -37.29 2 4 1 66 277.417 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanyl-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) 2.88 5.5 -9.6 1 4 0 62 276.409 6 ↓
Lo Low (pH 4.5-6) 2.88 6.47 -42.54 2 4 1 66 277.417 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(4,6-dimeth…

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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) 3.52 6.6 -10.04 1 4 0 62 290.436 7 ↓
Lo Low (pH 4.5-6) 3.52 7.56 -43.75 2 4 1 66 291.444 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(4,6-dimeth…

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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) 3.52 6.41 -8.1 1 4 0 62 290.436 7 ↓
Lo Low (pH 4.5-6) 3.52 7.43 -38.42 2 4 1 66 291.444 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-(4,6-dimeth…

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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 4.81 -8.4 1 4 0 62 262.382 5 ↓
Lo Low (pH 4.5-6) 2.65 5.84 -40.99 2 4 1 66 263.39 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-(4,6-dimeth…

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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 4.96 -10.89 1 4 0 62 262.382 5 ↓
Lo Low (pH 4.5-6) 2.65 5.96 -45.58 2 4 1 66 263.39 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-(4,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 4.27 -11.91 2 4 0 76 248.355 4 ↓
Lo Low (pH 4.5-6) 2.27 4.54 -48.89 3 4 1 77 249.363 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-(4,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 4.65 -10.91 2 4 0 76 248.355 4 ↓
Lo Low (pH 4.5-6) 2.27 4.92 -48.52 3 4 1 77 249.363 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)propanenitrile (2R)-2-cyclopropyl-3-(4,6-dimeth…

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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) 3.02 5.85 -10.04 1 4 0 62 276.409 6 ↓
Lo Low (pH 4.5-6) 3.02 6.8 -43.13 2 4 1 66 277.417 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)propanenitrile (2S)-2-cyclopropyl-3-(4,6-dimeth…

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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) 3.02 5.66 -8.12 1 4 0 62 276.409 6 ↓
Lo Low (pH 4.5-6) 3.02 6.67 -37.97 2 4 1 66 277.417 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-(4,6-dimeth…

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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) 3.32 6.41 -7.82 1 4 0 62 290.436 6 ↓
Lo Low (pH 4.5-6) 3.32 7.27 -36.48 2 4 1 66 291.444 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-(4,6-dimeth…

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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) 3.32 6.11 -9.65 1 4 0 62 290.436 6 ↓
Lo Low (pH 4.5-6) 3.32 7.08 -42.34 2 4 1 66 291.444 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(isopropylamino)propanamide (2S)-2-cyclopropyl-3-(4-hydroxyp…

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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) 1.51 -0.11 -59.85 4 6 0 109 296.396 7 ↓
Hi High (pH 8-9.5) 1.51 -2.38 -49.32 3 6 -1 104 295.388 7 ↓
Mid Mid (pH 6-8) 1.05 1.96 -49.38 5 6 1 105 297.404 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(isopropylamino)propanamide (2R)-2-cyclopropyl-3-(4-hydroxyp…

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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) 1.51 0.15 -61.08 4 6 0 109 296.396 7 ↓
Hi High (pH 8-9.5) 1.51 -1.11 -47.88 3 6 -1 104 295.388 7 ↓
Mid Mid (pH 6-8) 1.05 2.22 -50.46 5 6 1 105 297.404 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-(4-hydroxyp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 -0.16 -62.31 4 6 0 109 296.396 8 ↓
Hi High (pH 8-9.5) 1.72 -1.23 -48.4 3 6 -1 104 295.388 8 ↓
Mid Mid (pH 6-8) 1.26 1.92 -51.85 5 6 1 105 297.404 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-(4-hydroxyp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 0.2 -62.45 4 6 0 109 296.396 8 ↓
Hi High (pH 8-9.5) 1.72 -0.91 -48.08 3 6 -1 104 295.388 8 ↓
Mid Mid (pH 6-8) 1.26 2.26 -52.05 5 6 1 105 297.404 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(4-hydroxypyrimidin-2-yl)sulfanyl-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) 1.21 -0.92 -62.33 4 6 0 109 282.369 7 ↓
Hi High (pH 8-9.5) 1.21 -1.97 -48.57 3 6 -1 104 281.361 7 ↓
Mid Mid (pH 6-8) 0.76 1.16 -51.15 5 6 1 105 283.377 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(4-hydroxypyrimidin-2-yl)sulfanyl-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) 1.21 -0.58 -62.39 4 6 0 109 282.369 7 ↓
Hi High (pH 8-9.5) 1.21 -1.68 -48.27 3 6 -1 104 281.361 7 ↓
Mid Mid (pH 6-8) 0.76 1.5 -51.25 5 6 1 105 283.377 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) 1.59 0.72 -48.72 2 6 -1 101 268.318 6 ↓
Mid Mid (pH 6-8) 1.14 2.78 -10.78 3 6 0 98 269.326 6 ↓
Lo Low (pH 4.5-6) 1.14 3 -53.18 4 6 1 100 270.334 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) 1.59 0.27 -46.43 2 6 -1 101 268.318 6 ↓
Mid Mid (pH 6-8) 1.14 2.35 -10.89 3 6 0 98 269.326 6 ↓
Lo Low (pH 4.5-6) 1.14 2.65 -53.21 4 6 1 100 270.334 6 ↓

Parameters Provided:

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