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Analogs

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Popular Name: (2S,4R)-2-[[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[(3-fluoro-4-methoxy-…

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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) 2.85 9.66 -41.32 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 2.85 7.79 -7.73 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: (2S,4S)-2-[[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[(3-fluoro-4-methoxy-…

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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) 2.85 9.25 -49.92 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 2.85 7.06 -10.65 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: (2R,4R)-2-[[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[(3-fluoro-4-methoxy-…

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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) 2.85 9.43 -43.62 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 2.85 7.59 -9.95 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: (2R,4S)-2-[[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[(3-fluoro-4-methoxy-…

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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) 2.85 9.66 -44.09 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 2.85 7.79 -9.98 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[benzyl(isopropyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[benzyl(isopropyl)ami…

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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) 3.37 10.9 -31.98 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.37 10.13 -5.39 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2S,4S)-2-[[benzyl(isopropyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[benzyl(isopropyl)ami…

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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) 3.37 10.46 -38.97 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.37 9.1 -6.25 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2R,4R)-2-[[benzyl(isopropyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[benzyl(isopropyl)ami…

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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) 3.37 10.67 -31.31 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.37 9.47 -5.52 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2R,4S)-2-[[benzyl(isopropyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[benzyl(isopropyl)ami…

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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) 3.37 11.22 -32.28 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.37 9.74 -5.06 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[benzyl(isopropyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[benzyl(isopropyl)ami…

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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) 4.06 11.83 -32.64 1 2 1 22 288.455 6 ↓
Hi High (pH 8-9.5) 4.06 9.94 -4.41 0 2 0 20 287.447 6 ↓

Analogs

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Popular Name: (2S,4S)-2-[[benzyl(isopropyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[benzyl(isopropyl)ami…

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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) 4.06 11.14 -39.04 1 2 1 22 288.455 6 ↓
Hi High (pH 8-9.5) 4.06 9.19 -6.44 0 2 0 20 287.447 6 ↓

Analogs

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Popular Name: (2R,4R)-2-[[benzyl(isopropyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[benzyl(isopropyl)ami…

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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) 4.06 11.17 -39.05 1 2 1 22 288.455 6 ↓
Hi High (pH 8-9.5) 4.06 9.6 -5.81 0 2 0 20 287.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[benzyl(isopropyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[benzyl(isopropyl)ami…

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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) 4.06 11.86 -32.64 1 2 1 22 288.455 6 ↓
Hi High (pH 8-9.5) 4.06 10.38 -5.04 0 2 0 20 287.447 6 ↓

Analogs

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Popular Name: (2S,4R)-2-[[benzyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[benzyl(methyl)amino]…

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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 10.29 -34.96 1 2 1 22 246.374 4 ↓
Mid Mid (pH 6-8) 2.70 8.42 -5.76 0 2 0 20 245.366 4 ↓

Analogs

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Popular Name: (2S,4S)-2-[[benzyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[benzyl(methyl)amino]…

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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 9.89 -40.45 1 2 1 22 246.374 4 ↓
Mid Mid (pH 6-8) 2.70 7.74 -6.62 0 2 0 20 245.366 4 ↓

Analogs

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Popular Name: (2R,4R)-2-[[benzyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[benzyl(methyl)amino]…

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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 9.89 -38.49 1 2 1 22 246.374 4 ↓
Mid Mid (pH 6-8) 2.70 7.81 -4.6 0 2 0 20 245.366 4 ↓

Analogs

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Popular Name: (2R,4S)-2-[[benzyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[benzyl(methyl)amino]…

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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 10.29 -34.98 1 2 1 22 246.374 4 ↓
Mid Mid (pH 6-8) 2.70 8.42 -5.77 0 2 0 20 245.366 4 ↓

Analogs

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Popular Name: (2S,4R)-2-[[benzyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[benzyl(methyl)amino]…

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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) 3.39 10.93 -35.27 1 2 1 22 260.401 5 ↓
Mid Mid (pH 6-8) 3.39 9.06 -5.73 0 2 0 20 259.393 5 ↓

Analogs

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Popular Name: (2S,4S)-2-[[benzyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[benzyl(methyl)amino]…

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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) 3.39 10.53 -40.75 1 2 1 22 260.401 5 ↓
Mid Mid (pH 6-8) 3.39 8.38 -6.52 0 2 0 20 259.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[benzyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[benzyl(methyl)amino]…

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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) 3.39 10.54 -40.67 1 2 1 22 260.401 5 ↓
Mid Mid (pH 6-8) 3.39 8.4 -6.57 0 2 0 20 259.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[benzyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[benzyl(methyl)amino]…

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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) 3.39 10.93 -35.31 1 2 1 22 260.401 5 ↓
Mid Mid (pH 6-8) 3.39 9.06 -5.76 0 2 0 20 259.393 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[benzyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[benzyl(methyl)amino]…

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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) 3.94 11.68 -35.5 1 2 1 22 274.428 6 ↓
Mid Mid (pH 6-8) 3.94 9.82 -5.75 0 2 0 20 273.42 6 ↓

Analogs

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Popular Name: (2S,4S)-2-[[benzyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[benzyl(methyl)amino]…

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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) 3.94 11.28 -41.14 1 2 1 22 274.428 6 ↓
Mid Mid (pH 6-8) 3.94 9.14 -6.58 0 2 0 20 273.42 6 ↓

Analogs

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Popular Name: (2R,4R)-2-[[benzyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[benzyl(methyl)amino]…

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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) 3.94 11.3 -41.05 1 2 1 22 274.428 6 ↓
Mid Mid (pH 6-8) 3.94 9.15 -6.55 0 2 0 20 273.42 6 ↓

Analogs

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Popular Name: (2R,4S)-2-[[benzyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[benzyl(methyl)amino]…

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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) 3.94 11.5 -39.54 1 2 1 22 274.428 6 ↓
Mid Mid (pH 6-8) 3.94 9.41 -4.61 0 2 0 20 273.42 6 ↓

Analogs

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Popular Name: (2S,4R)-2-[[benzyl(methyl)amino]methyl]-4-tert-butyl-cyclohexanone (2S,4R)-2-[[benzyl(methyl)amino]…

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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) 4.03 11.68 -36.06 1 2 1 22 288.455 5 ↓
Mid Mid (pH 6-8) 4.03 9.82 -5.62 0 2 0 20 287.447 5 ↓

Analogs

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Popular Name: (2S,4S)-2-[[benzyl(methyl)amino]methyl]-4-tert-butyl-cyclohexanone (2S,4S)-2-[[benzyl(methyl)amino]…

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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) 4.03 11.28 -42.84 1 2 1 22 288.455 5 ↓
Mid Mid (pH 6-8) 4.03 9.09 -6.67 0 2 0 20 287.447 5 ↓

Analogs

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Popular Name: (2R,4R)-2-[[benzyl(methyl)amino]methyl]-4-tert-butyl-cyclohexanone (2R,4R)-2-[[benzyl(methyl)amino]…

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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) 4.03 11.28 -42.83 1 2 1 22 288.455 5 ↓
Mid Mid (pH 6-8) 4.03 9.09 -6.64 0 2 0 20 287.447 5 ↓

Analogs

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Popular Name: (2R,4S)-2-[[benzyl(methyl)amino]methyl]-4-tert-butyl-cyclohexanone (2R,4S)-2-[[benzyl(methyl)amino]…

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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) 4.03 11.68 -36.05 1 2 1 22 288.455 5 ↓
Mid Mid (pH 6-8) 4.03 9.82 -5.64 0 2 0 20 287.447 5 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl(p-tolylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl(p-to…

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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 10.79 -38.83 1 2 1 22 260.401 4 ↓
Hi High (pH 8-9.5) 3.15 8.66 -4.75 0 2 0 20 259.393 4 ↓

Analogs

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Popular Name: (2R,4R)-4-methyl-2-[[methyl(p-tolylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl(p-to…

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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 10.54 -38.53 1 2 1 22 260.401 4 ↓
Hi High (pH 8-9.5) 3.15 8.49 -4.65 0 2 0 20 259.393 4 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[methyl(p-tolylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl(p-tol…

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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) 3.83 11.6 -35.38 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.83 9.74 -5.77 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2S,4S)-4-ethyl-2-[[methyl(p-tolylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl(p-tol…

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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) 3.83 11.2 -40.83 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.83 9.06 -6.59 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2R,4R)-4-ethyl-2-[[methyl(p-tolylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl(p-tol…

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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) 3.83 11.22 -40.68 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.83 9.07 -6.64 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2R,4S)-4-ethyl-2-[[methyl(p-tolylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl(p-tol…

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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) 3.83 11.6 -35.37 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.83 9.74 -5.8 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[(3-fluorophenyl)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) 2.84 10.36 -37.71 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 2.84 8.49 -5.48 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: (2S,4S)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[(3-fluorophenyl)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) 2.84 9.95 -45.77 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 2.84 7.76 -7.87 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: (2R,4R)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[(3-fluorophenyl)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) 2.84 10.13 -39.51 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 2.84 8.28 -7.42 0 2 0 20 263.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[(3-fluorophenyl)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) 2.84 10.36 -39.94 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 2.84 8.49 -7.41 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[(3-fluorophe…

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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) 3.52 11 -38 1 2 1 22 278.391 5 ↓
Mid Mid (pH 6-8) 3.52 9.13 -5.45 0 2 0 20 277.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[(3-fluorophe…

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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) 3.52 10.59 -46.12 1 2 1 22 278.391 5 ↓
Mid Mid (pH 6-8) 3.52 8.4 -7.75 0 2 0 20 277.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[(3-fluorophe…

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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) 3.52 10.59 -46.74 1 2 1 22 278.391 5 ↓
Mid Mid (pH 6-8) 3.52 8.4 -8.16 0 2 0 20 277.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[(3-fluorophe…

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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) 3.52 10.82 -43.38 1 2 1 22 278.391 5 ↓
Mid Mid (pH 6-8) 3.52 8.72 -5.43 0 2 0 20 277.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[(3-fluorophenyl)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) 4.08 11.75 -38.23 1 2 1 22 292.418 6 ↓
Mid Mid (pH 6-8) 4.08 9.89 -5.45 0 2 0 20 291.41 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[(3-fluorophenyl)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) 4.08 11.34 -46.57 1 2 1 22 292.418 6 ↓
Mid Mid (pH 6-8) 4.08 9.15 -7.84 0 2 0 20 291.41 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[(3-fluorophenyl)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) 4.08 11.34 -47.2 1 2 1 22 292.418 6 ↓
Mid Mid (pH 6-8) 4.08 9.15 -8.23 0 2 0 20 291.41 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[(3-fluorophenyl)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) 4.08 11.57 -43.64 1 2 1 22 292.418 6 ↓
Mid Mid (pH 6-8) 4.08 9.48 -5.39 0 2 0 20 291.41 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[benzyl(ethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[benzyl(ethyl)amino]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) 3.08 10.97 -34.95 1 2 1 22 260.401 5 ↓
Hi High (pH 8-9.5) 3.08 8.9 -5.53 0 2 0 20 259.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[benzyl(ethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[benzyl(ethyl)amino]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) 3.08 10.4 -32.31 1 2 1 22 260.401 5 ↓
Hi High (pH 8-9.5) 3.08 8.67 -5.55 0 2 0 20 259.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[benzyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[benzyl(ethyl)amino]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) 3.76 11.56 -35.02 1 2 1 22 274.428 6 ↓
Hi High (pH 8-9.5) 3.76 9.18 -4.35 0 2 0 20 273.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[benzyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[benzyl(ethyl)amino]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) 3.76 11.19 -39.09 1 2 1 22 274.428 6 ↓
Hi High (pH 8-9.5) 3.76 8.54 -6.73 0 2 0 20 273.42 6 ↓

Parameters Provided:

ring.id = 114972
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 = 114972 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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