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Analogs

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

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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) 2.05 8.44 -32.75 1 3 1 31 254.394 5 ↓
Hi High (pH 8-9.5) 2.05 6.67 -5.54 0 3 0 30 253.386 5 ↓

Analogs

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

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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) 2.05 8.15 -31.19 1 3 1 31 254.394 5 ↓
Hi High (pH 8-9.5) 2.05 6.36 -7.4 0 3 0 30 253.386 5 ↓

Analogs

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

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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 9.08 -33.04 1 3 1 31 268.421 6 ↓
Hi High (pH 8-9.5) 2.74 7.38 -6.88 0 3 0 30 267.413 6 ↓

Analogs

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

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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 8.65 -37.41 1 3 1 31 268.421 6 ↓
Hi High (pH 8-9.5) 2.74 5.87 -7.98 0 3 0 30 267.413 6 ↓

Analogs

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

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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 8.5 -36.39 1 3 1 31 268.421 6 ↓
Hi High (pH 8-9.5) 2.74 7.11 -5.4 0 3 0 30 267.413 6 ↓

Analogs

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

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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 8.42 -32.06 1 3 1 31 268.421 6 ↓
Hi High (pH 8-9.5) 2.74 7.73 -5.74 0 3 0 30 267.413 6 ↓

Analogs

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Popular Name: (2S,4R)-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[ethyl-[[(2S)-tetrahy…

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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) 3.30 9.84 -33.23 1 3 1 31 282.448 7 ↓
Hi High (pH 8-9.5) 3.30 8.14 -6.92 0 3 0 30 281.44 7 ↓

Analogs

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Popular Name: (2S,4S)-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[ethyl-[[(2S)-tetrahy…

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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) 3.30 9.45 -36.74 1 3 1 31 282.448 7 ↓
Hi High (pH 8-9.5) 3.30 7.41 -7.57 0 3 0 30 281.44 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[ethyl-[[(2S)-tetrahy…

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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) 3.30 9.25 -36.78 1 3 1 31 282.448 7 ↓
Hi High (pH 8-9.5) 3.30 7.86 -5.34 0 3 0 30 281.44 7 ↓

Analogs

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Popular Name: (2R,4S)-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[ethyl-[[(2S)-tetrahy…

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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) 3.30 9.81 -35.17 1 3 1 31 282.448 7 ↓
Hi High (pH 8-9.5) 3.30 7.77 -4.38 0 3 0 30 281.44 7 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[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) 3.38 9.83 -33.65 1 3 1 31 296.475 6 ↓
Hi High (pH 8-9.5) 3.38 8.06 -5.3 0 3 0 30 295.467 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[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) 3.38 10.1 -31.77 1 3 1 31 296.475 6 ↓
Hi High (pH 8-9.5) 3.38 8.47 -6.15 0 3 0 30 295.467 6 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[[(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) 1.68 7.74 -33.59 1 3 1 31 240.367 4 ↓
Hi High (pH 8-9.5) 1.68 5.86 -7.28 0 3 0 30 239.359 4 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl-[[(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) 1.68 7.34 -37.05 1 3 1 31 240.367 4 ↓
Hi High (pH 8-9.5) 1.68 5.16 -7.88 0 3 0 30 239.359 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[[(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) 1.68 7.66 -35.21 1 3 1 31 240.367 4 ↓
Hi High (pH 8-9.5) 1.68 5.59 -4.84 0 3 0 30 239.359 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl-[[(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) 1.68 7.89 -35.44 1 3 1 31 240.367 4 ↓
Hi High (pH 8-9.5) 1.68 5.8 -4.9 0 3 0 30 239.359 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.36 8.21 -35.61 1 3 1 31 254.394 5 ↓
Hi High (pH 8-9.5) 2.36 5.97 -5.34 0 3 0 30 253.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.36 7.96 -38.8 1 3 1 31 254.394 5 ↓
Hi High (pH 8-9.5) 2.36 5.75 -8.22 0 3 0 30 253.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.36 7.98 -38.38 1 3 1 31 254.394 5 ↓
Hi High (pH 8-9.5) 2.36 5.71 -7.89 0 3 0 30 253.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.36 8.38 -33.53 1 3 1 31 254.394 5 ↓
Hi High (pH 8-9.5) 2.36 6.43 -7.65 0 3 0 30 253.386 5 ↓

Analogs

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

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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) 2.92 9.13 -34.09 1 3 1 31 268.421 6 ↓
Hi High (pH 8-9.5) 2.92 7.26 -7.19 0 3 0 30 267.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.92 8.72 -39.12 1 3 1 31 268.421 6 ↓
Hi High (pH 8-9.5) 2.92 6.5 -8.21 0 3 0 30 267.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.92 9.07 -36.18 1 3 1 31 268.421 6 ↓
Hi High (pH 8-9.5) 2.92 6.96 -6.28 0 3 0 30 267.413 6 ↓

Analogs

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

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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) 2.92 9.28 -36.1 1 3 1 31 268.421 6 ↓
Hi High (pH 8-9.5) 2.92 7.19 -4.86 0 3 0 30 267.413 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[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) 3.00 9.13 -34.5 1 3 1 31 282.448 5 ↓
Hi High (pH 8-9.5) 3.00 7.26 -7 0 3 0 30 281.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[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) 3.00 8.73 -39.41 1 3 1 31 282.448 5 ↓
Hi High (pH 8-9.5) 3.00 6.51 -8 0 3 0 30 281.44 5 ↓

Analogs

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Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[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) 3.00 8.75 -39.09 1 3 1 31 282.448 5 ↓
Hi High (pH 8-9.5) 3.00 6.47 -7.82 0 3 0 30 281.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[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) 3.00 9.14 -34.16 1 3 1 31 282.448 5 ↓
Hi High (pH 8-9.5) 3.00 7.19 -7.53 0 3 0 30 281.44 5 ↓

Parameters Provided:

ring.id = 116728
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 116728 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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