UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 1.48 7.34 -42.45 2 5 1 61 266.365 8 ↓
Mid Mid (pH 6-8) 1.48 5.92 -9.54 1 5 0 56 265.357 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) 1.48 7.31 -44.03 2 5 1 61 266.365 8 ↓
Mid Mid (pH 6-8) 1.48 5.8 -9.81 1 5 0 56 265.357 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 4.86 -10.9 1 5 0 56 251.33 7 ↓
Mid Mid (pH 6-8) 1.10 6.39 -42.07 2 5 1 61 252.338 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 4.99 -8.04 1 5 0 56 251.33 7 ↓
Mid Mid (pH 6-8) 1.10 6.32 -45.91 2 5 1 61 252.338 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(3,5-dimethylpyrazol-1-yl)butanoic (2S)-2-(cyclopropylamino)-4-(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) -0.97 6.4 -37.44 2 5 0 75 237.303 6 ↓
Hi High (pH 8-9.5) -0.97 5.4 -47.01 1 5 -1 70 236.295 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(3,5-dimethylpyrazol-1-yl)butanoic (2R)-2-(cyclopropylamino)-4-(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) -0.97 6.3 -41.52 2 5 0 75 237.303 6 ↓
Hi High (pH 8-9.5) -0.97 5.38 -52.21 1 5 -1 70 236.295 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(3,5-dimethylpyrazol-1-yl)butanamide (2S)-2-(cyclopropylamino)-4-(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) 0.53 2.47 -43.79 4 5 1 78 237.327 6 ↓
Hi High (pH 8-9.5) 0.53 1.56 -12.58 3 5 0 73 236.319 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(3,5-dimethylpyrazol-1-yl)butanamide (2R)-2-(cyclopropylamino)-4-(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) 0.53 2.47 -45.44 4 5 1 78 237.327 6 ↓
Hi High (pH 8-9.5) 0.53 1.49 -11.76 3 5 0 73 236.319 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) 1.03 6.33 -44.18 2 5 1 61 238.311 8 ↓
Mid Mid (pH 6-8) 1.03 4.85 -7.53 1 5 0 56 237.303 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) 1.03 6.27 -38.31 2 5 1 61 238.311 8 ↓
Mid Mid (pH 6-8) 1.03 4.72 -10.55 1 5 0 56 237.303 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) 0.66 4.37 -10.47 1 5 0 56 223.276 7 ↓
Mid Mid (pH 6-8) 0.66 5.32 -44.46 2 5 1 61 224.284 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) 0.66 4.45 -8.62 1 5 0 56 223.276 7 ↓
Mid Mid (pH 6-8) 0.66 5.32 -42.02 2 5 1 61 224.284 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-pyrazol-1-yl-butanoic (2S)-2-(cyclopropylamino)-4-pyra…

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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) -1.42 5.34 -39.55 2 5 0 75 209.249 6 ↓
Hi High (pH 8-9.5) -1.42 4.33 -47.7 1 5 -1 70 208.241 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-pyrazol-1-yl-butanoic (2R)-2-(cyclopropylamino)-4-pyra…

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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) -1.42 5.22 -42.17 2 5 0 75 209.249 6 ↓
Hi High (pH 8-9.5) -1.42 4.32 -53.19 1 5 -1 70 208.241 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-pyrazol-1-yl-butanamide (2S)-2-(cyclopropylamino)-4-pyra…

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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) 0.09 1.41 -43.07 4 5 1 78 209.273 6 ↓
Hi High (pH 8-9.5) 0.09 0.49 -11.16 3 5 0 73 208.265 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-pyrazol-1-yl-butanamide (2R)-2-(cyclopropylamino)-4-pyra…

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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) 0.09 1.41 -44.08 4 5 1 78 209.273 6 ↓
Hi High (pH 8-9.5) 0.09 0.4 -11.98 3 5 0 73 208.265 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) 1.41 7 -43.94 2 5 1 61 252.338 8 ↓
Mid Mid (pH 6-8) 1.41 5.53 -7.31 1 5 0 56 251.33 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) 1.41 6.93 -38.12 2 5 1 61 252.338 8 ↓
Mid Mid (pH 6-8) 1.41 5.4 -10.32 1 5 0 56 251.33 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) 1.03 4.47 -10.5 1 5 0 56 237.303 7 ↓
Mid Mid (pH 6-8) 1.03 6.01 -41.86 2 5 1 61 238.311 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) 1.03 4.6 -7.67 1 5 0 56 237.303 7 ↓
Mid Mid (pH 6-8) 1.03 5.92 -44.67 2 5 1 61 238.311 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(4-methylpyrazol-1-yl)butanoic (2S)-2-(cyclopropylamino)-4-(4-m…

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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) -1.04 5.95 -38.92 2 5 0 75 223.276 6 ↓
Hi High (pH 8-9.5) -1.04 5.01 -47.6 1 5 -1 70 222.268 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(4-methylpyrazol-1-yl)butanoic (2R)-2-(cyclopropylamino)-4-(4-m…

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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) -1.04 5.98 -42.05 2 5 0 75 223.276 6 ↓
Hi High (pH 8-9.5) -1.04 5 -53.05 1 5 -1 70 222.268 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(4-methylpyrazol-1-yl)butanamide (2S)-2-(cyclopropylamino)-4-(4-m…

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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) 0.46 2.09 -42.85 4 5 1 78 223.3 6 ↓
Hi High (pH 8-9.5) 0.46 1.17 -11 3 5 0 73 222.292 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(4-methylpyrazol-1-yl)butanamide (2R)-2-(cyclopropylamino)-4-(4-m…

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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) 0.46 2.07 -44.22 4 5 1 78 223.3 6 ↓
Hi High (pH 8-9.5) 0.46 1.1 -11.84 3 5 0 73 222.292 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) 1.64 6.79 -46.25 2 5 1 61 272.756 8 ↓
Mid Mid (pH 6-8) 1.64 5.36 -7.14 1 5 0 56 271.748 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) 1.64 6.77 -39.88 2 5 1 61 272.756 8 ↓
Mid Mid (pH 6-8) 1.64 5.23 -10.18 1 5 0 56 271.748 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) 1.26 4.89 -10.27 1 5 0 56 257.721 7 ↓
Mid Mid (pH 6-8) 1.26 5.85 -46.49 2 5 1 61 258.729 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) 1.26 4.96 -7.99 1 5 0 56 257.721 7 ↓
Mid Mid (pH 6-8) 1.26 5.84 -40.27 2 5 1 61 258.729 7 ↓

Analogs

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Popular Name: (2S)-4-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)butanoic (2S)-4-(4-chloropyrazol-1-yl)-2-…

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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) -0.81 5.78 -39.49 2 5 0 75 243.694 6 ↓
Hi High (pH 8-9.5) -0.81 4.84 -45.32 1 5 -1 70 242.686 6 ↓

Analogs

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Popular Name: (2R)-4-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)butanoic (2R)-4-(4-chloropyrazol-1-yl)-2-…

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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) -0.81 5.81 -42.15 2 5 0 75 243.694 6 ↓
Hi High (pH 8-9.5) -0.81 4.83 -50.91 1 5 -1 70 242.686 6 ↓

Analogs

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Popular Name: (2S)-4-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)butanamide (2S)-4-(4-chloropyrazol-1-yl)-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.69 1.92 -45.04 4 5 1 78 243.718 6 ↓
Hi High (pH 8-9.5) 0.69 1 -10.59 3 5 0 73 242.71 6 ↓

Analogs

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Popular Name: (2R)-4-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)butanamide (2R)-4-(4-chloropyrazol-1-yl)-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.69 1.91 -46.28 4 5 1 78 243.718 6 ↓
Hi High (pH 8-9.5) 0.69 0.93 -11.94 3 5 0 73 242.71 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) 1.77 6.89 -46.16 2 5 1 61 317.207 8 ↓
Mid Mid (pH 6-8) 1.77 5.46 -7.05 1 5 0 56 316.199 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) 1.77 6.86 -39.77 2 5 1 61 317.207 8 ↓
Mid Mid (pH 6-8) 1.77 5.34 -10.07 1 5 0 56 316.199 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) 1.40 5 -10.18 1 5 0 56 302.172 7 ↓
Mid Mid (pH 6-8) 1.40 5.96 -46.43 2 5 1 61 303.18 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) 1.40 5.06 -7.88 1 5 0 56 302.172 7 ↓
Mid Mid (pH 6-8) 1.40 5.94 -40.19 2 5 1 61 303.18 7 ↓

Analogs

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Popular Name: (2S)-4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)butanoic (2S)-4-(4-bromopyrazol-1-yl)-2-(…

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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) -0.68 5.88 -39.43 2 5 0 75 288.145 6 ↓
Hi High (pH 8-9.5) -0.68 4.94 -45.34 1 5 -1 70 287.137 6 ↓

Analogs

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Popular Name: (2R)-4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)butanoic (2R)-4-(4-bromopyrazol-1-yl)-2-(…

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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) -0.68 5.92 -42.04 2 5 0 75 288.145 6 ↓
Hi High (pH 8-9.5) -0.68 4.93 -50.88 1 5 -1 70 287.137 6 ↓

Analogs

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Popular Name: (2S)-4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)butanamide (2S)-4-(4-bromopyrazol-1-yl)-2-(…

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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) 0.82 2.02 -45.04 4 5 1 78 288.169 6 ↓
Hi High (pH 8-9.5) 0.82 1.11 -10.52 3 5 0 73 287.161 6 ↓

Analogs

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Popular Name: (2R)-4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)butanamide (2R)-4-(4-bromopyrazol-1-yl)-2-(…

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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) 0.82 2.01 -46.3 4 5 1 78 288.169 6 ↓
Hi High (pH 8-9.5) 0.82 1.04 -11.86 3 5 0 73 287.161 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) 1.85 7.89 -42.31 2 5 1 61 280.392 8 ↓
Mid Mid (pH 6-8) 1.85 6.47 -9.64 1 5 0 56 279.384 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) 1.85 7.87 -43.83 2 5 1 61 280.392 8 ↓
Mid Mid (pH 6-8) 1.85 6.35 -9.86 1 5 0 56 279.384 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) 1.48 6.14 -7.67 1 5 0 56 265.357 7 ↓
Mid Mid (pH 6-8) 1.48 7.02 -45.24 2 5 1 61 266.365 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) 1.48 6.07 -11.61 1 5 0 56 265.357 7 ↓
Mid Mid (pH 6-8) 1.48 6.93 -42.48 2 5 1 61 266.365 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic (2S)-2-(cyclopropylamino)-4-(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) -0.60 7.03 -42.58 2 5 0 75 251.33 6 ↓
Hi High (pH 8-9.5) -0.60 6.02 -48.08 1 5 -1 70 250.322 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic (2R)-2-(cyclopropylamino)-4-(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) -0.60 6.91 -35.93 2 5 0 75 251.33 6 ↓
Hi High (pH 8-9.5) -0.60 6.01 -51.49 1 5 -1 70 250.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanamide (2S)-2-(cyclopropylamino)-4-(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) 0.91 3.1 -44.95 4 5 1 78 251.354 6 ↓
Hi High (pH 8-9.5) 0.91 2.18 -9.03 3 5 0 73 250.346 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanamide (2R)-2-(cyclopropylamino)-4-(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) 0.91 3.08 -44.09 4 5 1 78 251.354 6 ↓
Hi High (pH 8-9.5) 0.91 2.11 -15.07 3 5 0 73 250.346 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) 2.32 8.65 -43.71 2 5 1 61 294.419 9 ↓
Mid Mid (pH 6-8) 2.32 7.15 -9.43 1 5 0 56 293.411 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 2.32 8.7 -41.97 2 5 1 61 294.419 9 ↓
Mid Mid (pH 6-8) 2.32 7.28 -9.28 1 5 0 56 293.411 9 ↓

Parameters Provided:

ring.id = 125280
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 = 125280 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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