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Analogs

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Popular Name: (3-pyridylBLAHyl)-(3,4,5-trimethoxyphenyl)methanone (3-pyridylBLAHyl)-(3,4,5-trimeth…

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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 7.8 -52.35 1 7 1 65 424.521 5 ↓

Analogs

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Popular Name: (3-pyridylBLAHyl)-(3,4,5-trimethoxyphenyl)methanone (3-pyridylBLAHyl)-(3,4,5-trimeth…

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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 7.75 -46.99 1 7 1 65 424.521 5 ↓

Analogs

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Popular Name: (3-pyridylBLAHyl)-(3,4,5-trimethoxyphenyl)methanone (3-pyridylBLAHyl)-(3,4,5-trimeth…

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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 8.49 -47.34 1 7 1 65 424.521 5 ↓

Analogs

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Popular Name: (3-pyridylBLAHyl)-(3,4,5-trimethoxyphenyl)methanone (3-pyridylBLAHyl)-(3,4,5-trimeth…

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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 8.7 -49.62 1 7 1 65 424.521 5 ↓

Analogs

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Popular Name: (7-methoxybenzofuran-2-yl)-(3-pyridylBLAHyl)methanone (7-methoxybenzofuran-2-yl)-(3-py…

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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 8.84 -45.48 1 6 1 60 404.49 3 ↓

Analogs

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Popular Name: (7-methoxybenzofuran-2-yl)-(3-pyridylBLAHyl)methanone (7-methoxybenzofuran-2-yl)-(3-py…

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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 8.74 -40.8 1 6 1 60 404.49 3 ↓

Analogs

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Popular Name: (7-methoxybenzofuran-2-yl)-(3-pyridylBLAHyl)methanone (7-methoxybenzofuran-2-yl)-(3-py…

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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 9.51 -39.85 1 6 1 60 404.49 3 ↓

Analogs

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Popular Name: (7-methoxybenzofuran-2-yl)-(3-pyridylBLAHyl)methanone (7-methoxybenzofuran-2-yl)-(3-py…

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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 9.72 -44.49 1 6 1 60 404.49 3 ↓

Analogs

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Popular Name: 1H-indol-3-yl-(3-pyridylBLAHyl)methanone 1H-indol-3-yl-(3-pyridylBLAHyl)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) 1.91 8.73 -50.63 2 5 1 53 373.48 2 ↓

Analogs

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Popular Name: 1H-indol-3-yl-(3-pyridylBLAHyl)methanone 1H-indol-3-yl-(3-pyridylBLAHyl)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) 1.91 8.64 -45.59 2 5 1 53 373.48 2 ↓

Analogs

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Popular Name: 1H-indol-3-yl-(3-pyridylBLAHyl)methanone 1H-indol-3-yl-(3-pyridylBLAHyl)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) 1.91 9.27 -51.69 2 5 1 53 373.48 2 ↓

Analogs

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Popular Name: 1H-indol-3-yl-(3-pyridylBLAHyl)methanone 1H-indol-3-yl-(3-pyridylBLAHyl)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) 1.91 9.63 -48.55 2 5 1 53 373.48 2 ↓

Analogs

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Popular Name: 2-phenyl-1-(3-pyridylBLAHyl)ethanone 2-phenyl-1-(3-pyridylBLAHyl)etha…

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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) 2.33 9.81 -45.74 1 4 1 38 348.47 3 ↓
Lo Low (pH 4.5-6) 2.33 10.33 -110.94 2 4 2 39 349.478 3 ↓

Analogs

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Popular Name: 2-phenyl-1-(3-pyridylBLAHyl)ethanone 2-phenyl-1-(3-pyridylBLAHyl)etha…

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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) 2.33 9.68 -42.72 1 4 1 38 348.47 3 ↓
Lo Low (pH 4.5-6) 2.33 10.14 -111.22 2 4 2 39 349.478 3 ↓

Analogs

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Popular Name: 2-phenyl-1-(3-pyridylBLAHyl)ethanone 2-phenyl-1-(3-pyridylBLAHyl)etha…

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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) 2.33 10.5 -42.11 1 4 1 38 348.47 3 ↓
Lo Low (pH 4.5-6) 2.33 10.96 -118.32 2 4 2 39 349.478 3 ↓

Analogs

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Popular Name: 2-phenyl-1-(3-pyridylBLAHyl)ethanone 2-phenyl-1-(3-pyridylBLAHyl)etha…

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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) 2.33 10.67 -46.54 1 4 1 38 348.47 3 ↓
Lo Low (pH 4.5-6) 2.33 11.2 -113.87 2 4 2 39 349.478 3 ↓

Analogs

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Popular Name: 2,2-diphenyl-1-(phenylBLAHyl)ethanone 2,2-diphenyl-1-(phenylBLAHyl)eth…

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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) 5.42 14.51 -40.01 1 3 1 25 423.58 4 ↓

Analogs

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Popular Name: 2,2-diphenyl-1-(phenylBLAHyl)ethanone 2,2-diphenyl-1-(phenylBLAHyl)eth…

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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) 5.42 14.61 -40.23 1 3 1 25 423.58 4 ↓

Analogs

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Popular Name: 2,2-diphenyl-1-(phenylBLAHyl)ethanone 2,2-diphenyl-1-(phenylBLAHyl)eth…

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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) 5.42 15.31 -38.64 1 3 1 25 423.58 4 ↓

Analogs

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Popular Name: 2,2-diphenyl-1-(phenylBLAHyl)ethanone 2,2-diphenyl-1-(phenylBLAHyl)eth…

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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) 5.42 15.53 -42.37 1 3 1 25 423.58 4 ↓

Analogs

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Popular Name: (2S)-2-phenyl-1-(3-pyridylBLAHyl)propan-1-one (2S)-2-phenyl-1-(3-pyridylBLAHyl…

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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 10.29 -43.49 1 4 1 38 362.497 3 ↓
Lo Low (pH 4.5-6) 3.12 10.81 -109.89 2 4 2 39 363.505 3 ↓

Analogs

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Popular Name: (2R)-2-phenyl-1-(3-pyridylBLAHyl)propan-1-one (2R)-2-phenyl-1-(3-pyridylBLAHyl…

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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 10.2 -43.61 1 4 1 38 362.497 3 ↓
Lo Low (pH 4.5-6) 3.12 10.72 -109.47 2 4 2 39 363.505 3 ↓

Analogs

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Popular Name: (2S)-2-phenyl-1-(3-pyridylBLAHyl)propan-1-one (2S)-2-phenyl-1-(3-pyridylBLAHyl…

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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 10.12 -41.65 1 4 1 38 362.497 3 ↓
Lo Low (pH 4.5-6) 3.12 10.57 -109.99 2 4 2 39 363.505 3 ↓

Analogs

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Popular Name: (2R)-2-phenyl-1-(3-pyridylBLAHyl)propan-1-one (2R)-2-phenyl-1-(3-pyridylBLAHyl…

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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 9.98 -42.24 1 4 1 38 362.497 3 ↓
Lo Low (pH 4.5-6) 3.12 10.44 -111.6 2 4 2 39 363.505 3 ↓

Analogs

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Popular Name: (E)-3-phenyl-1-(3-pyridylBLAHyl)prop-2-en-1-one (E)-3-phenyl-1-(3-pyridylBLAHyl)…

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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) 2.87 10.32 -44.81 1 4 1 38 360.481 3 ↓

Analogs

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Popular Name: (E)-3-phenyl-1-(3-pyridylBLAHyl)prop-2-en-1-one (E)-3-phenyl-1-(3-pyridylBLAHyl)…

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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) 2.87 10.2 -41.43 1 4 1 38 360.481 3 ↓

Analogs

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Popular Name: (E)-3-phenyl-1-(3-pyridylBLAHyl)prop-2-en-1-one (E)-3-phenyl-1-(3-pyridylBLAHyl)…

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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) 2.87 10.94 -41.29 1 4 1 38 360.481 3 ↓

Analogs

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Popular Name: (E)-3-phenyl-1-(3-pyridylBLAHyl)prop-2-en-1-one (E)-3-phenyl-1-(3-pyridylBLAHyl)…

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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) 2.87 11.14 -45.13 1 4 1 38 360.481 3 ↓

Analogs

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Popular Name: [(4-methoxyphenyl)BLAHyl]-(2-methylpyrimidin-5-yl)methanone [(4-methoxyphenyl)BLAHyl]-(2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.51 8.44 -43.59 1 6 1 60 379.484 3 ↓
Hi High (pH 8-9.5) 1.51 7.34 -9.27 0 6 0 59 378.476 3 ↓

Analogs

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Popular Name: [(4-methoxyphenyl)BLAHyl]-(2-methyl-3-furyl)methanone [(4-methoxyphenyl)BLAHyl]-(2-met…

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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) 2.70 9.27 -44.5 1 5 1 47 367.469 3 ↓
Hi High (pH 8-9.5) 2.70 8.16 -9.24 0 5 0 46 366.461 3 ↓

Analogs

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Popular Name: phenyl(5-quinolylmethyl)BLAH phenyl(5-quinolylmethyl)BLAH

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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) 4.57 10.35 -39.15 1 3 1 21 370.52 3 ↓
Mid Mid (pH 6-8) 4.57 9.35 -5.83 0 3 0 19 369.512 3 ↓
Lo Low (pH 4.5-6) 4.57 10.78 -75.65 2 3 2 22 371.528 3 ↓

Analogs

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Popular Name: 3-[(phenylBLAHyl)methyl]phenol 3-[(phenylBLAHyl)methyl]phenol

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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) 3.81 7.21 -34.52 2 3 1 28 335.471 3 ↓
Mid Mid (pH 6-8) 3.81 6.21 -3.81 1 3 0 27 334.463 3 ↓

Analogs

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Popular Name: 5-methoxy-2-(phenylBLAHcarbonyl)-1H-pyridin-4-one 5-methoxy-2-(phenylBLAHcarbonyl)…

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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) 1.95 9.74 -62.09 2 6 1 67 380.468 3 ↓
Hi High (pH 8-9.5) 2.87 6.23 -51.29 0 6 -1 69 378.452 3 ↓
Mid Mid (pH 6-8) 2.87 8.54 -72.12 1 6 0 70 379.46 3 ↓

Analogs

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Popular Name: 1-(phenylBLAHyl)-4-(1H-pyrazol-4-yl)butan-1-one 1-(phenylBLAHyl)-4-(1H-pyrazol-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) 3.13 10.42 -44.07 2 5 1 53 365.501 5 ↓

Analogs

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Popular Name: 4-[(phenylBLAHyl)methyl]benzoic 4-[(phenylBLAHyl)methyl]benzoic

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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) 4.22 12.2 -74.53 1 4 0 48 362.473 4 ↓
Mid Mid (pH 6-8) 4.22 11.6 -73.07 1 4 0 48 362.473 4 ↓
Mid Mid (pH 6-8) 4.22 9.91 -50.01 0 4 -1 47 361.465 4 ↓

Analogs

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Popular Name: (3-cyclopropyl-1H-pyrazol-5-yl)-(phenylBLAHyl)methanone (3-cyclopropyl-1H-pyrazol-5-yl)-…

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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) 3.15 10.49 -38.26 2 5 1 53 363.485 3 ↓

Analogs

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Popular Name: 5-isoquinolyl-(phenylBLAHyl)methanone 5-isoquinolyl-(phenylBLAHyl)meth…

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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 11.73 -44.37 1 4 1 38 384.503 2 ↓
Hi High (pH 8-9.5) 3.54 10.71 -12.47 0 4 0 36 383.495 2 ↓
Lo Low (pH 4.5-6) 3.54 12.2 -81.97 2 4 2 39 385.511 2 ↓

Analogs

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Popular Name: [(2,3-difluorophenyl)BLAHyl]-phenyl-methanone [(2,3-difluorophenyl)BLAHyl]-phe…

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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 11.3 -39.46 1 3 1 25 369.435 2 ↓
Hi High (pH 8-9.5) 3.23 10.3 -13.63 0 3 0 24 368.427 2 ↓

Analogs

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Popular Name: [(2,3-difluorophenyl)BLAHyl]-pyrazin-2-yl-methanone [(2,3-difluorophenyl)BLAHyl]-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) 2.23 8.82 -37.59 1 5 1 51 371.411 2 ↓
Hi High (pH 8-9.5) 2.23 7.89 -10.06 0 5 0 49 370.403 2 ↓

Analogs

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Popular Name: [4-(hydroxymethyl)phenyl]-(phenylBLAHyl)methanone [4-(hydroxymethyl)phenyl]-(pheny…

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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 8.75 -43.98 2 4 1 45 363.481 3 ↓
Hi High (pH 8-9.5) 2.81 6.45 -9.92 1 4 0 44 362.473 3 ↓

Analogs

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Popular Name: 2-[(2,3-difluorophenyl)BLAHyl]propane-1,3-diol 2-[(2,3-difluorophenyl)BLAHyl]pr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 3.62 -41.11 3 4 1 48 339.406 4 ↓
Hi High (pH 8-9.5) 1.39 1.89 -9.44 2 4 0 47 338.398 4 ↓
Lo Low (pH 4.5-6) 1.39 5.92 -106.77 4 4 2 49 340.414 4 ↓

Analogs

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Popular Name: [3-[(2,3-difluorophenyl)BLAHyl]-3-oxo-propyl]urea [3-[(2,3-difluorophenyl)BLAHyl]-…

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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 5.15 -54.46 4 6 1 80 379.431 4 ↓

Analogs

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Popular Name: 1-[3-oxo-3-(phenylBLAHyl)propyl]pyrrolidin-2-one 1-[3-oxo-3-(phenylBLAHyl)propyl]…

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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) 2.26 10.43 -43.96 1 5 1 45 368.501 4 ↓

Analogs

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Popular Name: N-[4-oxo-4-(phenylBLAHyl)butyl]acetamide N-[4-oxo-4-(phenylBLAHyl)butyl]a…

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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 8.48 -43.51 2 5 1 54 356.49 5 ↓

Analogs

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Popular Name: 2-isopropoxy-1-(phenylBLAHyl)ethanone 2-isopropoxy-1-(phenylBLAHyl)eth…

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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) 2.96 10.52 -44.02 1 4 1 34 329.464 4 ↓
Hi High (pH 8-9.5) 2.96 8.21 -9.65 0 4 0 33 328.456 4 ↓

Analogs

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Popular Name: (5-fluoro-2-methyl-phenyl)-(phenylBLAHyl)methanone (5-fluoro-2-methyl-phenyl)-(phen…

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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) 4.01 11.92 -38.07 1 3 1 25 365.472 2 ↓
Hi High (pH 8-9.5) 4.01 10.86 -6.47 0 3 0 24 364.464 2 ↓

Analogs

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Popular Name: 2-oxo-N-phenyl-2-(phenylBLAHyl)acetamide 2-oxo-N-phenyl-2-(phenylBLAHyl)a…

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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 9.93 -38.12 2 5 1 54 376.48 3 ↓
Hi High (pH 8-9.5) 3.04 8.93 -5.95 1 5 0 53 375.472 3 ↓

Analogs

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Popular Name: 3-(4-methylpyrazol-1-yl)-1-(phenylBLAHyl)propan-1-one 3-(4-methylpyrazol-1-yl)-1-(phen…

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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) 2.95 11.15 -41.57 1 5 1 43 365.501 4 ↓

Analogs

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Popular Name: (2-amino-4-methyl-pyrimidin-5-yl)-(phenylBLAHyl)methanone (2-amino-4-methyl-pyrimidin-5-yl…

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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) 1.55 9.35 -42.93 3 6 1 77 364.473 2 ↓
Hi High (pH 8-9.5) 1.55 7.04 -7.56 2 6 0 75 363.465 2 ↓

Parameters Provided:

ring.id = 14594
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 = 14594 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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