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Analogs

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

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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) 2.60 9.46 -35.56 1 2 1 22 252.403 4 ↓
Mid Mid (pH 6-8) 2.60 7.59 -6.52 0 2 0 20 251.395 4 ↓

Analogs

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

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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) 2.60 9.05 -41.35 1 2 1 22 252.403 4 ↓
Mid Mid (pH 6-8) 2.60 6.86 -7.45 0 2 0 20 251.395 4 ↓

Analogs

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

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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) 2.60 9.03 -37.69 1 2 1 22 252.403 4 ↓
Mid Mid (pH 6-8) 2.60 6.98 -4.63 0 2 0 20 251.395 4 ↓

Analogs

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

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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) 2.60 9.25 -38.05 1 2 1 22 252.403 4 ↓
Mid Mid (pH 6-8) 2.60 7.19 -4.71 0 2 0 20 251.395 4 ↓

Analogs

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

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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) 3.29 9.91 -38.75 1 2 1 22 266.43 5 ↓
Mid Mid (pH 6-8) 3.29 7.78 -4.7 0 2 0 20 265.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.29 9.69 -41.7 1 2 1 22 266.43 5 ↓
Mid Mid (pH 6-8) 3.29 7.5 -7.33 0 2 0 20 265.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.29 9.7 -41.51 1 2 1 22 266.43 5 ↓
Mid Mid (pH 6-8) 3.29 7.5 -7.34 0 2 0 20 265.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.29 10.11 -34.44 1 2 1 22 266.43 5 ↓
Mid Mid (pH 6-8) 3.29 8.23 -5.8 0 2 0 20 265.422 5 ↓

Analogs

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

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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) 3.84 10.86 -36.08 1 2 1 22 280.457 6 ↓
Mid Mid (pH 6-8) 3.84 8.99 -6.48 0 2 0 20 279.449 6 ↓

Analogs

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

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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) 3.84 10.46 -40.23 1 2 1 22 280.457 6 ↓
Mid Mid (pH 6-8) 3.84 8.3 -6.79 0 2 0 20 279.449 6 ↓

Analogs

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

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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) 3.84 10.46 -41.92 1 2 1 22 280.457 6 ↓
Mid Mid (pH 6-8) 3.84 8.32 -7.58 0 2 0 20 279.449 6 ↓

Analogs

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

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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) 3.84 10.87 -34.62 1 2 1 22 280.457 6 ↓
Mid Mid (pH 6-8) 3.84 8.99 -5.89 0 2 0 20 279.449 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl(2-thienylmethyl)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) 3.93 10.86 -36.62 1 2 1 22 294.484 5 ↓
Mid Mid (pH 6-8) 3.93 8.99 -6.33 0 2 0 20 293.476 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl(2-thienylmethyl)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) 3.93 10.47 -40.58 1 2 1 22 294.484 5 ↓
Mid Mid (pH 6-8) 3.93 8.31 -6.61 0 2 0 20 293.476 5 ↓

Analogs

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Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl(2-thienylmethyl)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) 3.93 10.47 -42.29 1 2 1 22 294.484 5 ↓
Mid Mid (pH 6-8) 3.93 8.26 -7.19 0 2 0 20 293.476 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl(2-thienylmethyl)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) 3.93 10.87 -35.12 1 2 1 22 294.484 5 ↓
Mid Mid (pH 6-8) 3.93 8.99 -5.7 0 2 0 20 293.476 5 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[(1S…

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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) 3.16 10.02 -33.19 1 2 1 22 266.43 4 ↓
Mid Mid (pH 6-8) 3.16 8.17 -5.71 0 2 0 20 265.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl-[(1S…

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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) 3.16 9.6 -38.46 1 2 1 22 266.43 4 ↓
Mid Mid (pH 6-8) 3.16 7.44 -7.34 0 2 0 20 265.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[(1S…

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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) 3.16 9.6 -34.8 1 2 1 22 266.43 4 ↓
Mid Mid (pH 6-8) 3.16 7.56 -4.42 0 2 0 20 265.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl-[(1S…

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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) 3.16 9.8 -35.12 1 2 1 22 266.43 4 ↓
Mid Mid (pH 6-8) 3.16 7.77 -4.52 0 2 0 20 265.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[(1S)…

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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) 3.84 10.66 -33.52 1 2 1 22 280.457 5 ↓
Mid Mid (pH 6-8) 3.84 8.81 -5.68 0 2 0 20 279.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-[(1S)…

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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) 3.84 10.05 -34.91 1 2 1 22 280.457 5 ↓
Mid Mid (pH 6-8) 3.84 7.75 -7.63 0 2 0 20 279.449 5 ↓

Analogs

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Popular Name: (2R,4R)-4-ethyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-[(1S)…

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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) 3.84 10.05 -37.96 1 2 1 22 280.457 5 ↓
Mid Mid (pH 6-8) 3.84 7.86 -7.09 0 2 0 20 279.449 5 ↓

Analogs

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Popular Name: (2R,4S)-4-ethyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-[(1S)…

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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) 3.84 10.44 -35.52 1 2 1 22 280.457 5 ↓
Mid Mid (pH 6-8) 3.84 8.41 -4.39 0 2 0 20 279.449 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[(1S)-1-(2-th…

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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) 4.40 11.41 -33.73 1 2 1 22 294.484 6 ↓
Mid Mid (pH 6-8) 4.40 9.57 -5.7 0 2 0 20 293.476 6 ↓

Analogs

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Popular Name: (2S,4S)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[(1S)-1-(2-th…

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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) 4.40 10.99 -39.2 1 2 1 22 294.484 6 ↓
Mid Mid (pH 6-8) 4.40 8.84 -7.34 0 2 0 20 293.476 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[(1S)-1-(2-th…

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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) 4.40 10.81 -38.37 1 2 1 22 294.484 6 ↓
Mid Mid (pH 6-8) 4.40 8.62 -7.2 0 2 0 20 293.476 6 ↓

Analogs

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Popular Name: (2R,4S)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[(1S)-1-(2-th…

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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) 4.40 11.2 -35.83 1 2 1 22 294.484 6 ↓
Mid Mid (pH 6-8) 4.40 9.17 -4.45 0 2 0 20 293.476 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]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) 4.49 11.4 -34.17 1 2 1 22 308.511 5 ↓
Mid Mid (pH 6-8) 4.49 9.57 -5.57 0 2 0 20 307.503 5 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(1R)-1-(2-thienyl)ethyl]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) 4.49 11.37 -34.72 1 2 1 22 308.511 5 ↓
Mid Mid (pH 6-8) 4.49 9.54 -4.98 0 2 0 20 307.503 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[(5-chloro-2-thienyl)…

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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) 3.40 9.89 -42.15 1 2 1 22 286.848 4 ↓
Mid Mid (pH 6-8) 3.40 7.77 -4.35 0 2 0 20 285.84 4 ↓

Analogs

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Popular Name: (2S,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[(5-chloro-2-thienyl)…

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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) 3.40 9.68 -45.65 1 2 1 22 286.848 4 ↓
Mid Mid (pH 6-8) 3.40 7.48 -7.55 0 2 0 20 285.84 4 ↓

Analogs

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Popular Name: (2R,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[(5-chloro-2-thienyl)…

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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) 3.40 9.66 -41.54 1 2 1 22 286.848 4 ↓
Mid Mid (pH 6-8) 3.40 7.6 -4.23 0 2 0 20 285.84 4 ↓

Analogs

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Popular Name: (2R,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[(5-chloro-2-thienyl)…

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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) 3.40 10.1 -37.4 1 2 1 22 286.848 4 ↓
Mid Mid (pH 6-8) 3.40 8.21 -5.04 0 2 0 20 285.84 4 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[(5-chloro-2-thienyl)…

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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 10.73 -39.66 1 2 1 22 300.875 5 ↓
Mid Mid (pH 6-8) 4.09 8.86 -6.04 0 2 0 20 299.867 5 ↓

Analogs

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Popular Name: (2S,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[(5-chloro-2-thienyl)…

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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 10.31 -43.09 1 2 1 22 300.875 5 ↓
Mid Mid (pH 6-8) 4.09 8.17 -5.99 0 2 0 20 299.867 5 ↓

Analogs

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Popular Name: (2R,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[(5-chloro-2-thienyl)…

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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 10.33 -45.47 1 2 1 22 300.875 5 ↓
Mid Mid (pH 6-8) 4.09 8.19 -7.4 0 2 0 20 299.867 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[(5-chloro-2-thienyl)…

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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 10.74 -37.76 1 2 1 22 300.875 5 ↓
Mid Mid (pH 6-8) 4.09 8.85 -4.99 0 2 0 20 299.867 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[(5-chloro-2-thienyl)…

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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) 4.65 11.29 -42.96 1 2 1 22 314.902 6 ↓
Mid Mid (pH 6-8) 4.65 9.16 -4.34 0 2 0 20 313.894 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[(5-chloro-2-thienyl)…

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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) 4.65 11.07 -46.4 1 2 1 22 314.902 6 ↓
Mid Mid (pH 6-8) 4.65 8.88 -7.47 0 2 0 20 313.894 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[(5-chloro-2-thienyl)…

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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) 4.65 11.08 -45.84 1 2 1 22 314.902 6 ↓
Mid Mid (pH 6-8) 4.65 8.94 -7.44 0 2 0 20 313.894 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[(5-chloro-2-thienyl)…

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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) 4.65 11.27 -42.55 1 2 1 22 314.902 6 ↓
Mid Mid (pH 6-8) 4.65 9.21 -4.24 0 2 0 20 313.894 6 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[(4-bromo-2-thienyl)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) 3.34 9.88 -41.03 1 2 1 22 331.299 4 ↓
Mid Mid (pH 6-8) 3.34 7.75 -4.48 0 2 0 20 330.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[(4-bromo-2-thienyl)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) 3.34 9.66 -43.18 1 2 1 22 331.299 4 ↓
Mid Mid (pH 6-8) 3.34 7.52 -7.21 0 2 0 20 330.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[(4-bromo-2-thienyl)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) 3.34 9.66 -40.48 1 2 1 22 331.299 4 ↓
Mid Mid (pH 6-8) 3.34 7.6 -4.33 0 2 0 20 330.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[(4-bromo-2-thienyl)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) 3.34 9.87 -40.77 1 2 1 22 331.299 4 ↓
Mid Mid (pH 6-8) 3.34 7.81 -4.38 0 2 0 20 330.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[(4-bromo-2-thienyl)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) 4.02 10.71 -37.53 1 2 1 22 345.326 5 ↓
Mid Mid (pH 6-8) 4.02 8.84 -5.39 0 2 0 20 344.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[(4-bromo-2-thienyl)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) 4.02 10.3 -43.56 1 2 1 22 345.326 5 ↓
Mid Mid (pH 6-8) 4.02 8.16 -7.18 0 2 0 20 344.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[(4-bromo-2-thienyl)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) 4.02 10.31 -43.05 1 2 1 22 345.326 5 ↓
Mid Mid (pH 6-8) 4.02 8.18 -6.49 0 2 0 20 344.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[(4-bromo-2-thienyl)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) 4.02 10.51 -41.2 1 2 1 22 345.326 5 ↓
Mid Mid (pH 6-8) 4.02 8.45 -4.28 0 2 0 20 344.318 5 ↓

Parameters Provided:

ring.id = 116093
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 = 116093 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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