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Analogs

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Popular Name: 3-[3-oxo-3-(4-pyridyl)propanoyl]benzonitrile 3-[3-oxo-3-(4-pyridyl)propanoyl]…

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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) 2.51 5.92 -13.32 0 4 0 77 249.249 3 ↓
Mid Mid (pH 6-8) 1.32 8.76 -24.69 0 4 0 71 250.257 4 ↓

Analogs

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Popular Name: 1-(p-tolyl)-3-(4-pyridyl)propane-1,3-dione 1-(p-tolyl)-3-(4-pyridyl)propane…

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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) 3.23 6.2 -10.57 0 3 0 53 238.266 3 ↓
Mid Mid (pH 6-8) 2.04 9.06 -17.92 0 3 0 47 239.274 4 ↓
Mid Mid (pH 6-8) 3.23 7.88 -53.39 0 3 -1 53 238.266 3 ↓

Analogs

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Popular Name: 1-(3,4-dichlorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3,4-dichlorophenyl)-3-(4-pyri…

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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) 4.07 6.5 -10.42 0 3 0 53 293.129 3 ↓
Mid Mid (pH 6-8) 2.87 9.36 -15.67 0 3 0 47 294.137 4 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-methoxyphenyl)-3-(4-pyridyl…

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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) 2.84 4.85 -11.26 0 4 0 62 254.265 4 ↓
Mid Mid (pH 6-8) 1.65 7.69 -18.53 0 4 0 56 255.273 5 ↓
Mid Mid (pH 6-8) 2.84 6.52 -51.64 0 4 -1 62 254.265 4 ↓

Analogs

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Popular Name: 1-(4-isopropoxyphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-isopropoxyphenyl)-3-(4-pyri…

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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) 3.58 6.45 -10.91 0 4 0 62 282.319 5 ↓
Mid Mid (pH 6-8) 2.38 9.24 -18.13 0 4 0 56 283.327 6 ↓

Analogs

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Popular Name: 4-[3-oxo-3-(4-pyridyl)propanoyl]benzonitrile 4-[3-oxo-3-(4-pyridyl)propanoyl]…

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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) 2.54 5.93 -12.22 0 4 0 77 249.249 3 ↓
Mid Mid (pH 6-8) 1.34 8.77 -21.32 0 4 0 71 250.257 4 ↓

Analogs

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Popular Name: 1-(2,4-difluorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2,4-difluorophenyl)-3-(4-pyri…

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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) 3.04 5.63 -9.86 0 3 0 53 260.219 3 ↓
Mid Mid (pH 6-8) 1.85 8.48 -22.99 0 3 0 47 261.227 4 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-fluorophenyl)-3-(4-pyridyl)…

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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) 2.94 5.58 -10.19 0 3 0 53 242.229 3 ↓
Mid Mid (pH 6-8) 1.75 8.45 -18.45 0 3 0 47 243.237 4 ↓
Mid Mid (pH 6-8) 2.94 7.27 -47.72 0 3 -1 53 242.229 3 ↓

Analogs

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Popular Name: 1-(3,4-dimethoxyphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3,4-dimethoxyphenyl)-3-(4-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) 2.43 4.75 -13.4 0 5 0 71 284.291 5 ↓
Mid Mid (pH 6-8) 1.24 7.6 -22.26 0 5 0 66 285.299 6 ↓

Analogs

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Popular Name: 1-(4-methylsulfanylphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-methylsulfanylphenyl)-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) 3.21 6.56 -48.72 0 3 0 53 270.333 4 ↓
Mid Mid (pH 6-8) 2.02 9.4 -17.94 0 3 0 47 271.341 5 ↓

Analogs

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Popular Name: 1-(2,5-difluorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2,5-difluorophenyl)-3-(4-pyri…

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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) 3.04 5.63 -10.38 0 3 0 53 260.219 3 ↓
Mid Mid (pH 6-8) 1.85 8.48 -19.37 0 3 0 47 261.227 4 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2-fluorophenyl)-3-(4-pyridyl)…

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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) 2.90 5.57 -11.24 0 3 0 53 242.229 3 ↓
Mid Mid (pH 6-8) 1.71 8.41 -23.1 0 3 0 47 243.237 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2,5-dimethylphenyl)-3-(4-pyri…

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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) 3.61 6.63 -10.79 0 3 0 53 252.293 3 ↓
Mid Mid (pH 6-8) 2.41 9.58 -16.12 0 3 0 47 253.301 4 ↓

Analogs

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Popular Name: 1-(4-propylphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-propylphenyl)-3-(4-pyridyl)…

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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) 4.09 7.75 -10.18 0 3 0 53 266.32 5 ↓
Mid Mid (pH 6-8) 2.89 10.6 -17.65 0 3 0 47 267.328 6 ↓

Analogs

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Popular Name: 1-(2-methoxy-5-methyl-phenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2-methoxy-5-methyl-phenyl)-3-…

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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) 3.21 5.71 -12.89 0 4 0 62 268.292 4 ↓
Mid Mid (pH 6-8) 2.02 9.11 -20.35 0 4 0 56 269.3 5 ↓

Analogs

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Popular Name: 1-(4-ethoxyphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-ethoxyphenyl)-3-(4-pyridyl)…

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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) 3.21 5.77 -11.03 0 4 0 62 268.292 5 ↓
Mid Mid (pH 6-8) 2.02 8.62 -18.26 0 4 0 56 269.3 6 ↓
Mid Mid (pH 6-8) 3.21 7.44 -51.38 0 4 -1 62 268.292 5 ↓

Analogs

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Popular Name: 1-(2-ethoxyphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2-ethoxyphenyl)-3-(4-pyridyl)…

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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) 3.17 5.98 -12.26 0 4 0 62 268.292 5 ↓
Mid Mid (pH 6-8) 1.97 9.34 -20.9 0 4 0 56 269.3 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methoxyphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3-methoxyphenyl)-3-(4-pyridyl…

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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) 2.81 4.83 -11.76 0 4 0 62 254.265 4 ↓
Mid Mid (pH 6-8) 1.62 7.68 -21.55 0 4 0 56 255.273 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2-methoxyphenyl)-3-(4-pyridyl…

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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) 2.79 4.91 -12.44 0 4 0 62 254.265 4 ↓
Mid Mid (pH 6-8) 1.60 8.43 -21.01 0 4 0 56 255.273 5 ↓

Analogs

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Popular Name: 1-(2,5-dichlorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2,5-dichlorophenyl)-3-(4-pyri…

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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) 4.07 6.43 -9.41 0 3 0 53 293.129 3 ↓
Mid Mid (pH 6-8) 2.87 9.3 -16.61 0 3 0 47 294.137 4 ↓

Analogs

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Popular Name: 1-(3,4-difluorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3,4-difluorophenyl)-3-(4-pyri…

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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) 3.04 5.65 -11.66 0 3 0 53 260.219 3 ↓
Mid Mid (pH 6-8) 1.85 8.5 -16.72 0 3 0 47 261.227 4 ↓

Analogs

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Popular Name: 1-(2-bromophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2-bromophenyl)-3-(4-pyridyl)p…

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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) 3.54 5.99 -10.29 0 3 0 53 303.135 3 ↓
Mid Mid (pH 6-8) 2.35 8.86 -19.4 0 3 0 47 304.143 4 ↓

Analogs

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Popular Name: 1-(4-tert-butylphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-tert-butylphenyl)-3-(4-pyri…

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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) 4.49 7.85 -10.06 0 3 0 53 280.347 4 ↓
Mid Mid (pH 6-8) 3.30 10.7 -17.55 0 3 0 47 281.355 5 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3-bromophenyl)-3-(4-pyridyl)p…

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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) 3.57 6.15 -10.65 0 3 0 53 303.135 3 ↓
Mid Mid (pH 6-8) 2.37 9 -15.16 0 3 0 47 304.143 4 ↓

Analogs

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Popular Name: 1-(2,5-dimethoxyphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2,5-dimethoxyphenyl)-3-(4-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) 2.82 4.34 -16.07 0 5 0 71 284.291 5 ↓
Mid Mid (pH 6-8) 1.63 7.72 -19.18 0 5 0 66 285.299 6 ↓

Analogs

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Popular Name: 1-(4-isobutylphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-isobutylphenyl)-3-(4-pyridy…

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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) 4.08 8.21 -10.07 0 3 0 53 280.347 5 ↓
Mid Mid (pH 6-8) 2.89 11.07 -17.55 0 3 0 47 281.355 6 ↓

Analogs

38258518
38258518

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Popular Name: 1-(4-bromophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-bromophenyl)-3-(4-pyridyl)p…

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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) 3.59 6.15 -9.75 0 3 0 53 303.135 3 ↓
Mid Mid (pH 6-8) 2.40 9 -17.77 0 3 0 47 304.143 4 ↓

Analogs

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Popular Name: 1-(4-isopropylphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-isopropylphenyl)-3-(4-pyrid…

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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) 4.29 7.44 -10.12 0 3 0 53 266.32 4 ↓
Mid Mid (pH 6-8) 3.10 10.3 -17.54 0 3 0 47 267.328 5 ↓
Mid Mid (pH 6-8) 4.29 9.12 -52.72 0 3 -1 53 266.32 4 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-chlorophenyl)-3-(4-pyridyl)…

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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) 3.46 6.05 -9.83 0 3 0 53 258.684 3 ↓
Mid Mid (pH 6-8) 2.27 8.9 -17.88 0 3 0 47 259.692 4 ↓
Mid Mid (pH 6-8) 3.46 7.73 -47.99 0 3 -1 53 258.684 3 ↓

Analogs

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Popular Name: 1-(4-nitrophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-nitrophenyl)-3-(4-pyridyl)p…

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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) 2.74 6.24 -12.85 0 6 0 99 269.236 4 ↓
Mid Mid (pH 6-8) 1.55 9.09 -21.96 0 6 0 93 270.244 5 ↓

Analogs

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Popular Name: 1-(2,4-dichlorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2,4-dichlorophenyl)-3-(4-pyri…

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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) 4.07 6.42 -9.02 0 3 0 53 293.129 3 ↓
Mid Mid (pH 6-8) 2.87 9.29 -19.72 0 3 0 47 294.137 4 ↓

Analogs

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Popular Name: 1-(4-methyl-3-nitro-phenyl)-3-(4-pyridyl)propane-1,3-dione 1-(4-methyl-3-nitro-phenyl)-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) 3.12 6.86 -15.06 0 6 0 99 283.263 4 ↓
Mid Mid (pH 6-8) 1.93 9.71 -28.35 0 6 0 93 284.271 5 ↓

Analogs

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Popular Name: 1-(2,4-dimethylphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2,4-dimethylphenyl)-3-(4-pyri…

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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) 3.61 6.64 -10.67 0 3 0 53 252.293 3 ↓
Mid Mid (pH 6-8) 2.41 9.59 -16.48 0 3 0 47 253.301 4 ↓

Analogs

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Popular Name: 1-(4-pyridyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione 1-(4-pyridyl)-3-(2,4,6-trimethyl…

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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) 3.98 7.34 -43.61 0 3 -1 53 266.32 3 ↓
Mid Mid (pH 6-8) 2.79 10.31 -14.74 0 3 0 47 267.328 4 ↓

Analogs

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Popular Name: 1-(4-pyridyl)-3-[2-(trifluoromethyl)phenyl]propane-1,3-dione 1-(4-pyridyl)-3-[2-(trifluoromet…

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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) 3.63 6.55 -12.01 0 3 0 53 292.236 4 ↓
Mid Mid (pH 6-8) 2.44 9.18 -23.34 0 3 0 47 293.244 5 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3-chlorophenyl)-3-(4-pyridyl)…

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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) 3.44 6.05 -10.72 0 3 0 53 258.684 3 ↓
Mid Mid (pH 6-8) 2.24 8.9 -15.35 0 3 0 47 259.692 4 ↓

Analogs

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Popular Name: 1-(3,4-dimethylphenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3,4-dimethylphenyl)-3-(4-pyri…

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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) 3.61 6.75 -10.89 0 3 0 53 252.293 3 ↓
Mid Mid (pH 6-8) 2.41 9.6 -18.1 0 3 0 47 253.301 4 ↓
Mid Mid (pH 6-8) 3.61 8.43 -54.44 0 3 -1 53 252.293 3 ↓

Analogs

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Popular Name: 1-(o-tolyl)-3-(4-pyridyl)propane-1,3-dione 1-(o-tolyl)-3-(4-pyridyl)propane…

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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) 3.18 5.99 -10.59 0 3 0 53 238.266 3 ↓
Mid Mid (pH 6-8) 1.99 8.91 -16.62 0 3 0 47 239.274 4 ↓

Analogs

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Popular Name: 1-(3-nitrophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3-nitrophenyl)-3-(4-pyridyl)p…

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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) 2.72 6.23 -14.99 0 6 0 99 269.236 4 ↓
Mid Mid (pH 6-8) 1.52 9.08 -28.52 0 6 0 93 270.244 5 ↓

Analogs

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Popular Name: 1-(3-chloro-4-fluoro-phenyl)-3-(4-pyridyl)propane-1,3-dione 1-(3-chloro-4-fluoro-phenyl)-3-(…

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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) 3.55 6.1 -10.91 0 3 0 53 276.674 3 ↓
Mid Mid (pH 6-8) 2.36 8.95 -16.08 0 3 0 47 277.682 4 ↓

Analogs

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Popular Name: 1-(2-nitrophenyl)-3-(4-pyridyl)propane-1,3-dione 1-(2-nitrophenyl)-3-(4-pyridyl)p…

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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) 2.69 5.87 -14.18 0 6 0 99 269.236 4 ↓
Mid Mid (pH 6-8) 1.50 8.97 -19.17 0 6 0 93 270.244 5 ↓

Parameters Provided:

ring.id = 520689
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 = 520689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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