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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-methylpyrazol-4-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) 1.25 3.9 -11.05 1 4 0 54 236.344 5 ↓
Lo Low (pH 4.5-6) 1.25 5.09 -47.75 2 4 1 58 237.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-methylpyrazol-4-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) 1.25 4.08 -9.98 1 4 0 54 236.344 5 ↓
Lo Low (pH 4.5-6) 1.25 4.99 -43.92 2 4 1 58 237.352 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfanyl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-(1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.87 3.4 -11 2 4 0 68 222.317 4 ↓
Lo Low (pH 4.5-6) 0.87 3.67 -51.51 3 4 1 69 223.325 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfanyl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-(1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.87 3.79 -10.12 2 4 0 68 222.317 4 ↓
Lo Low (pH 4.5-6) 0.87 4.05 -50.9 3 4 1 69 223.325 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(1-methylpy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 5.74 -8.96 1 4 0 54 264.398 7 ↓
Lo Low (pH 4.5-6) 2.12 6.69 -46.19 2 4 1 58 265.406 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(1-methylpy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 5.54 -8.3 1 4 0 54 264.398 7 ↓
Lo Low (pH 4.5-6) 2.12 6.56 -41.75 2 4 1 58 265.406 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-methylpyrazol-4-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) 1.62 4.98 -9.01 1 4 0 54 250.371 6 ↓
Lo Low (pH 4.5-6) 1.62 5.93 -45.41 2 4 1 58 251.379 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-methylpyrazol-4-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) 1.62 4.78 -8.38 1 4 0 54 250.371 6 ↓
Lo Low (pH 4.5-6) 1.62 5.8 -41.14 2 4 1 58 251.379 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-methylpyrazol-4-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) 1.92 5.43 -10.91 1 4 0 54 264.398 6 ↓
Lo Low (pH 4.5-6) 1.92 6.21 -44.71 2 4 1 58 265.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-methylpyrazol-4-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) 1.92 5.42 -7.61 1 4 0 54 264.398 6 ↓
Lo Low (pH 4.5-6) 1.92 6.43 -39.64 2 4 1 58 265.406 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) 2.20 6.13 -7.52 1 5 0 56 297.424 9 ↓
Mid Mid (pH 6-8) 2.20 7.2 -37.63 2 5 1 61 298.432 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) 2.20 6.29 -9.18 1 5 0 56 297.424 9 ↓
Mid Mid (pH 6-8) 2.20 7.51 -39.8 2 5 1 61 298.432 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) 1.32 4.7 -8.59 1 5 0 56 269.37 7 ↓
Mid Mid (pH 6-8) 1.32 6 -39.46 2 5 1 61 270.378 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) 1.32 5.47 -8.61 1 5 0 56 269.37 7 ↓
Mid Mid (pH 6-8) 1.32 5.97 -40.41 2 5 1 61 270.378 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) -1.27 5.45 -33.2 2 5 0 75 255.343 6 ↓
Hi High (pH 8-9.5) -1.27 4.22 -45.64 1 5 -1 70 254.335 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) -1.27 5.76 -37.99 2 5 0 75 255.343 6 ↓
Hi High (pH 8-9.5) -1.27 4.78 -47 1 5 -1 70 254.335 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) 0.19 1.97 -45.23 4 5 1 78 255.367 6 ↓
Mid Mid (pH 6-8) 0.19 0.82 -10.22 3 5 0 73 254.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) 0.19 2.33 -45.73 4 5 1 78 255.367 6 ↓
Mid Mid (pH 6-8) 0.19 1.18 -9.97 3 5 0 73 254.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) 0.87 3.5 -40.87 4 5 1 78 283.421 7 ↓
Hi High (pH 8-9.5) 0.87 1.31 -8.77 3 5 0 73 282.413 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) 0.87 3.36 -36.91 4 5 1 78 283.421 7 ↓
Hi High (pH 8-9.5) 0.87 2.6 -8.89 3 5 0 73 282.413 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) 2.37 8.2 -36.53 2 5 1 61 312.459 9 ↓
Mid Mid (pH 6-8) 2.37 7.06 -8.25 1 5 0 56 311.451 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) 2.37 7.89 -36.81 2 5 1 61 312.459 9 ↓
Mid Mid (pH 6-8) 2.37 6.96 -8.15 1 5 0 56 311.451 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-(1-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) -0.39 7.03 -31.36 2 5 0 75 283.397 8 ↓
Hi High (pH 8-9.5) -0.39 5.85 -46.43 1 5 -1 70 282.389 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-(1-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) -0.39 7.33 -34.92 2 5 0 75 283.397 8 ↓
Hi High (pH 8-9.5) -0.39 6.37 -47.97 1 5 -1 70 282.389 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-(1-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) 1.07 3.54 -43.07 4 5 1 78 283.421 8 ↓
Hi High (pH 8-9.5) 1.07 2.5 -9.85 3 5 0 73 282.413 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-(1-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) 1.07 3.9 -43.75 4 5 1 78 283.421 8 ↓
Hi High (pH 8-9.5) 1.07 2.8 -9.61 3 5 0 73 282.413 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-methylpyrazol-4-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) 0.57 2.78 -42.58 4 5 1 78 269.394 7 ↓
Mid Mid (pH 6-8) 0.57 1.74 -9.91 3 5 0 73 268.386 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-methylpyrazol-4-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) 0.57 3.13 -43.18 4 5 1 78 269.394 7 ↓
Mid Mid (pH 6-8) 0.57 2.04 -9.7 3 5 0 73 268.386 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) 0.95 4.35 -8.58 2 5 0 70 255.343 6 ↓
Mid Mid (pH 6-8) 0.95 4.61 -44.32 3 5 1 72 256.351 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) 0.95 4 -8.62 2 5 0 70 255.343 6 ↓
Mid Mid (pH 6-8) 0.95 4.28 -44.34 3 5 1 72 256.351 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) 2.58 7.29 -8.23 1 5 0 56 311.451 10 ↓
Mid Mid (pH 6-8) 2.58 8.51 -36.79 2 5 1 61 312.459 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) 2.58 8.04 -8.21 1 5 0 56 311.451 10 ↓
Mid Mid (pH 6-8) 2.58 8.47 -37.75 2 5 1 61 312.459 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) 2.08 6.52 -8.29 1 5 0 56 297.424 9 ↓
Mid Mid (pH 6-8) 2.08 7.76 -36.41 2 5 1 61 298.432 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) 2.08 7.28 -8.24 1 5 0 56 297.424 9 ↓
Mid Mid (pH 6-8) 2.08 7.72 -37.36 2 5 1 61 298.432 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) -0.60 6.95 -31.59 2 5 0 75 283.397 7 ↓
Hi High (pH 8-9.5) -0.60 5.64 -44.96 1 5 -1 70 282.389 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) -0.60 6.71 -34.66 2 5 0 75 283.397 7 ↓
Hi High (pH 8-9.5) -0.60 5.22 -46.07 1 5 -1 70 282.389 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) 1.32 5.33 -8.41 2 5 0 70 269.37 7 ↓
Mid Mid (pH 6-8) 1.32 5.54 -43.72 3 5 1 72 270.378 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) 1.32 4.9 -8.44 2 5 0 70 269.37 7 ↓
Mid Mid (pH 6-8) 1.32 5.19 -43.75 3 5 1 72 270.378 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) 1.70 5.59 -8.4 1 5 0 56 283.397 8 ↓
Mid Mid (pH 6-8) 1.70 6.83 -36.96 2 5 1 61 284.405 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) 1.70 6.35 -8.47 1 5 0 56 283.397 8 ↓
Mid Mid (pH 6-8) 1.70 6.79 -37.86 2 5 1 61 284.405 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) -0.90 6.28 -31.42 2 5 0 75 269.37 7 ↓
Hi High (pH 8-9.5) -0.90 5.09 -46.21 1 5 -1 70 268.362 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanyl-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) -0.90 6.57 -35.6 2 5 0 75 269.37 7 ↓
Hi High (pH 8-9.5) -0.90 5.61 -47.67 1 5 -1 70 268.362 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) 1.70 6.16 -8.42 1 5 0 56 283.397 8 ↓
Mid Mid (pH 6-8) 1.70 6.9 -39.9 2 5 1 61 284.405 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) 1.70 5.66 -8.42 1 5 0 56 283.397 8 ↓
Mid Mid (pH 6-8) 1.70 6.93 -38.86 2 5 1 61 284.405 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) 2.00 4.96 -7.49 1 5 0 56 297.424 8 ↓
Mid Mid (pH 6-8) 2.00 6.95 -35.84 2 5 1 61 298.432 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) 2.00 6.06 -8.62 1 5 0 56 297.424 8 ↓
Mid Mid (pH 6-8) 2.00 6.97 -36.1 2 5 1 61 298.432 8 ↓

Parameters Provided:

ring.id = 253653
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 = 253653 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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