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Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-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) 0.64 -0.92 -9.87 1 5 0 75 238.316 5 ↓
Lo Low (pH 4.5-6) 0.64 0.1 -47.3 2 5 1 79 239.324 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-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) 0.64 -0.77 -10.85 1 5 0 75 238.316 5 ↓
Lo Low (pH 4.5-6) 0.64 0.23 -49.31 2 5 1 79 239.324 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-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) 0.27 -1.49 -10.95 2 5 0 89 224.289 4 ↓
Lo Low (pH 4.5-6) 0.27 -1.19 -53.27 3 5 1 90 225.297 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-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) 0.27 -1.09 -10.97 2 5 0 89 224.289 4 ↓
Lo Low (pH 4.5-6) 0.27 -0.81 -52.75 3 5 1 90 225.297 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(5-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) 1.52 0.69 -10.9 1 5 0 75 266.37 7 ↓
Lo Low (pH 4.5-6) 1.52 1.83 -47.41 2 5 1 79 267.378 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(5-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) 1.52 0.58 -9.52 1 5 0 75 266.37 7 ↓
Lo Low (pH 4.5-6) 1.52 1.69 -44.91 2 5 1 79 267.378 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1,3,4-oxadiazol-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) 1.02 0.11 -9.64 1 5 0 75 252.343 6 ↓
Lo Low (pH 4.5-6) 1.02 1.07 -46.7 2 5 1 79 253.351 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1,3,4-oxadiazol-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) 1.02 -0.08 -10.06 1 5 0 75 252.343 6 ↓
Lo Low (pH 4.5-6) 1.02 0.93 -44.25 2 5 1 79 253.351 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-1,3,4-oxadiazol-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) 1.32 0.67 -9.44 1 5 0 75 266.37 6 ↓
Lo Low (pH 4.5-6) 1.32 1.53 -42.59 2 5 1 79 267.378 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-1,3,4-oxadiazol-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) 1.32 0.38 -8.96 1 5 0 75 266.37 6 ↓
Lo Low (pH 4.5-6) 1.32 1.35 -45.82 2 5 1 79 267.378 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) 1.60 1.26 -8.83 1 6 0 77 299.396 9 ↓
Mid Mid (pH 6-8) 1.60 2.33 -40.7 2 6 1 82 300.404 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) 1.60 1.42 -9.91 1 6 0 77 299.396 9 ↓
Mid Mid (pH 6-8) 1.60 2.63 -41.27 2 6 1 82 300.404 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) 0.72 0.36 -10.8 1 6 0 77 271.342 7 ↓
Mid Mid (pH 6-8) 0.72 1.1 -44.29 2 6 1 82 272.35 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) 0.72 -0.13 -10.7 1 6 0 77 271.342 7 ↓
Mid Mid (pH 6-8) 0.72 1.14 -43.15 2 6 1 82 272.35 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) -1.88 0.86 -37.71 2 6 0 96 257.315 6 ↓
Hi High (pH 8-9.5) -1.88 -0.3 -48.52 1 6 -1 91 256.307 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) -1.88 0.91 -36.55 2 6 0 96 257.315 6 ↓
Hi High (pH 8-9.5) -1.88 -0.71 -48.46 1 6 -1 91 256.307 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) -0.41 -2.72 -50.31 4 6 1 99 257.339 6 ↓
Mid Mid (pH 6-8) -0.41 -3.63 -11.46 3 6 0 94 256.331 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) -0.41 -2.57 -49.2 4 6 1 99 257.339 6 ↓
Mid Mid (pH 6-8) -0.41 -4.13 -10.48 3 6 0 94 256.331 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) 0.26 -0.99 -44.4 4 6 1 99 285.393 7 ↓
Hi High (pH 8-9.5) 0.26 -2.39 -11.08 3 6 0 94 284.385 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) 0.26 -1.42 -43.8 4 6 1 99 285.393 7 ↓
Hi High (pH 8-9.5) 0.26 -2.67 -10.1 3 6 0 94 284.385 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) 1.77 3.33 -40.26 2 6 1 82 314.431 9 ↓
Mid Mid (pH 6-8) 1.77 2.22 -9.7 1 6 0 77 313.423 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) 1.77 2.62 -43.01 2 6 1 82 314.431 9 ↓
Mid Mid (pH 6-8) 1.77 1.57 -9.56 1 6 0 77 313.423 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-[(5-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) -1.00 2.17 -34.12 2 6 0 96 285.369 8 ↓
Hi High (pH 8-9.5) -1.00 1.09 -46.8 1 6 -1 91 284.361 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-[(5-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) -1.00 2.45 -34.78 2 6 0 96 285.369 8 ↓
Hi High (pH 8-9.5) -1.00 1.24 -47.1 1 6 -1 91 284.361 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-[(5-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) 0.47 -1.32 -46.07 4 6 1 99 285.393 8 ↓
Hi High (pH 8-9.5) 0.47 -2.37 -11.16 3 6 0 94 284.385 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-[(5-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) 0.47 -0.97 -45.83 4 6 1 99 285.393 8 ↓
Hi High (pH 8-9.5) 0.47 -2.07 -10.83 3 6 0 94 284.385 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1,3,4-oxadiazol-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) -0.03 -2.08 -45.6 4 6 1 99 271.366 7 ↓
Mid Mid (pH 6-8) -0.03 -3.13 -11.26 3 6 0 94 270.358 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1,3,4-oxadiazol-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) -0.03 -1.73 -45.32 4 6 1 99 271.366 7 ↓
Mid Mid (pH 6-8) -0.03 -2.83 -10.97 3 6 0 94 270.358 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) 0.35 -0.52 -10.87 2 6 0 91 257.315 6 ↓
Mid Mid (pH 6-8) 0.35 -0.26 -48.34 3 6 1 93 258.323 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) 0.35 -0.86 -10.71 2 6 0 91 257.315 6 ↓
Mid Mid (pH 6-8) 0.35 -0.6 -48.29 3 6 1 93 258.323 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) 1.98 2.42 -10.31 1 6 0 77 313.423 10 ↓
Mid Mid (pH 6-8) 1.98 3.26 -40.13 2 6 1 82 314.431 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) 1.98 3.18 -10.4 1 6 0 77 313.423 10 ↓
Mid Mid (pH 6-8) 1.98 3.56 -40.72 2 6 1 82 314.431 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) 1.47 1.66 -10.38 1 6 0 77 299.396 9 ↓
Mid Mid (pH 6-8) 1.47 2.9 -39.85 2 6 1 82 300.404 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) 1.47 2.41 -10.41 1 6 0 77 299.396 9 ↓
Mid Mid (pH 6-8) 1.47 2.85 -40.93 2 6 1 82 300.404 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) -1.20 1.82 -34.17 2 6 0 96 285.369 7 ↓
Hi High (pH 8-9.5) -1.20 0.46 -47.37 1 6 -1 91 284.361 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) -1.20 2.15 -34.2 2 6 0 96 285.369 7 ↓
Hi High (pH 8-9.5) -1.20 0.67 -47.88 1 6 -1 91 284.361 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) 0.72 0.48 -10.66 2 6 0 91 271.342 7 ↓
Mid Mid (pH 6-8) 0.72 0.67 -47.71 3 6 1 93 272.35 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) 0.72 0.04 -10.56 2 6 0 91 271.342 7 ↓
Mid Mid (pH 6-8) 0.72 0.32 -47.65 3 6 1 93 272.35 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) 1.10 0.73 -10.52 1 6 0 77 285.369 8 ↓
Mid Mid (pH 6-8) 1.10 1.97 -40.45 2 6 1 82 286.377 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) 1.10 1.49 -10.6 1 6 0 77 285.369 8 ↓
Mid Mid (pH 6-8) 1.10 1.93 -41.52 2 6 1 82 286.377 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) -1.50 1.4 -34.12 2 6 0 96 271.342 7 ↓
Hi High (pH 8-9.5) -1.50 0.22 -46.59 1 6 -1 91 270.334 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-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) -1.50 1.69 -35.36 2 6 0 96 271.342 7 ↓
Hi High (pH 8-9.5) -1.50 0.74 -46.26 1 6 -1 91 270.334 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) 1.10 1.29 -10.59 1 6 0 77 285.369 8 ↓
Mid Mid (pH 6-8) 1.10 2.03 -43.8 2 6 1 82 286.377 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) 1.10 0.8 -10.49 1 6 0 77 285.369 8 ↓
Mid Mid (pH 6-8) 1.10 2.06 -42.58 2 6 1 82 286.377 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) 1.39 1.16 -8.48 1 6 0 77 299.396 8 ↓
Mid Mid (pH 6-8) 1.39 2.41 -40.83 2 6 1 82 300.404 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) 1.39 0.11 -9.41 1 6 0 77 299.396 8 ↓
Mid Mid (pH 6-8) 1.39 1.77 -43.49 2 6 1 82 300.404 8 ↓

Parameters Provided:

ring.id = 253663
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 = 253663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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