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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

35017285
35017285
70538069
70538069
70538070
70538070
70538071
70538071
70538072
70538072

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(cyclohexylmethyl)-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-(cyclohexylmethyl)-2-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) 4.99 9.56 -35.1 2 1 1 17 252.447 5 ↓
Hi High (pH 8-9.5) 4.99 8.37 -1.01 1 1 0 12 251.439 5 ↓

Analogs

70538069
70538069
70538070
70538070
70538071
70538071
70538072
70538072
70538559
70538559

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(cyclohexylmethyl)-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-(cyclohexylmethyl)-2-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) 4.99 9.58 -34.61 2 1 1 17 252.447 5 ↓
Hi High (pH 8-9.5) 4.99 8.19 -1.53 1 1 0 12 251.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1S,2S)-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) 3.34 6.99 -32.1 2 2 1 25 254.419 4 ↓
Mid Mid (pH 6-8) 3.34 5 -2.35 1 2 0 23 253.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[methyl-[(1R)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1S,2S)-2-[[methyl-[(1R)-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) 3.34 6.97 -31.98 2 2 1 25 254.419 4 ↓
Mid Mid (pH 6-8) 3.34 4.97 -2.97 1 2 0 23 253.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-methyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1S,2S,4R)-4-methyl-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) 3.34 7.6 -32.43 2 2 1 25 268.446 4 ↓
Mid Mid (pH 6-8) 3.34 5.56 -2.42 1 2 0 23 267.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-methyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1S,2S,4S)-4-methyl-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) 3.34 7.35 -33.53 2 2 1 25 268.446 4 ↓
Mid Mid (pH 6-8) 3.34 4.96 -3.22 1 2 0 23 267.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-methyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1R,2S,4R)-4-methyl-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) 3.34 7.43 -31.04 2 2 1 25 268.446 4 ↓
Mid Mid (pH 6-8) 3.34 5.17 -3.19 1 2 0 23 267.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-methyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1R,2S,4S)-4-methyl-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) 3.34 7.2 -31.03 2 2 1 25 268.446 4 ↓
Mid Mid (pH 6-8) 3.34 4.95 -3.07 1 2 0 23 267.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-ethyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1S,2S,4R)-4-ethyl-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) 4.03 8.26 -32.42 2 2 1 25 282.473 5 ↓
Mid Mid (pH 6-8) 4.03 6.22 -2.31 1 2 0 23 281.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1S,2S,4S)-4-ethyl-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) 4.03 8.39 -29.15 2 2 1 25 282.473 5 ↓
Mid Mid (pH 6-8) 4.03 6.89 -2.37 1 2 0 23 281.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-ethyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1R,2S,4R)-4-ethyl-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) 4.03 8.69 -29.77 2 2 1 25 282.473 5 ↓
Mid Mid (pH 6-8) 4.03 7.18 -2.55 1 2 0 23 281.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-ethyl-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclohexanol (1R,2S,4S)-4-ethyl-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) 4.03 7.69 -34.41 2 2 1 25 282.473 5 ↓
Mid Mid (pH 6-8) 4.03 5.49 -3.85 1 2 0 23 281.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-4-propyl-cyclohexanol (1S,2S,4R)-2-[[methyl-[(1S)-1-(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) 4.59 9 -33.78 2 2 1 25 296.5 6 ↓
Mid Mid (pH 6-8) 4.59 6.59 -3.09 1 2 0 23 295.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-4-propyl-cyclohexanol (1S,2S,4S)-2-[[methyl-[(1S)-1-(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) 4.59 8.42 -30.91 2 2 1 25 296.5 6 ↓
Mid Mid (pH 6-8) 4.59 6.3 -2.95 1 2 0 23 295.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-4-propyl-cyclohexanol (1R,2S,4R)-2-[[methyl-[(1S)-1-(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) 4.59 8.83 -31.31 2 2 1 25 296.5 6 ↓
Mid Mid (pH 6-8) 4.59 6.57 -3.1 1 2 0 23 295.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-4-propyl-cyclohexanol (1R,2S,4S)-2-[[methyl-[(1S)-1-(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) 4.59 8.65 -35.65 2 2 1 25 296.5 6 ↓
Mid Mid (pH 6-8) 4.59 6.62 -2.95 1 2 0 23 295.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]cyclohexanol (1S,2S)-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) 3.58 7.06 -38.2 2 2 1 25 274.837 4 ↓
Mid Mid (pH 6-8) 3.58 5.03 -2.69 1 2 0 23 273.829 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]cyclohexanol (1S,2R)-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) 3.58 6.92 -37.26 2 2 1 25 274.837 4 ↓
Mid Mid (pH 6-8) 3.58 4.89 -2.83 1 2 0 23 273.829 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[(5-chloro-2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 7.65 -38.56 2 2 1 25 288.864 4 ↓
Mid Mid (pH 6-8) 3.59 5.63 -2.59 1 2 0 23 287.856 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[(5-chloro-2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 7.44 -39.2 2 2 1 25 288.864 4 ↓
Mid Mid (pH 6-8) 3.59 5.4 -2.43 1 2 0 23 287.856 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[(5-chloro-2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 8.12 -35.47 2 2 1 25 288.864 4 ↓
Mid Mid (pH 6-8) 3.59 6.6 -2.51 1 2 0 23 287.856 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[(5-chloro-2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 7.89 -35.46 2 2 1 25 288.864 4 ↓
Mid Mid (pH 6-8) 3.59 6.37 -2.47 1 2 0 23 287.856 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4R)-2-[[(5-chloro-2-thien…

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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) 4.27 8.32 -39.11 2 2 1 25 302.891 5 ↓
Mid Mid (pH 6-8) 4.27 6.27 -2.32 1 2 0 23 301.883 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4S)-2-[[(5-chloro-2-thien…

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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) 4.27 7.91 -37.91 2 2 1 25 302.891 5 ↓
Mid Mid (pH 6-8) 4.27 5.93 -2.87 1 2 0 23 301.883 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanol (1R,2S,4R)-2-[[(5-chloro-2-thien…

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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) 4.27 8.77 -35.59 2 2 1 25 302.891 5 ↓
Mid Mid (pH 6-8) 4.27 7.25 -2.42 1 2 0 23 301.883 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanol (1R,2S,4S)-2-[[(5-chloro-2-thien…

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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) 4.27 7.97 -42.79 2 2 1 25 302.891 5 ↓
Mid Mid (pH 6-8) 4.27 5.92 -3.02 1 2 0 23 301.883 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]cyclohexanol (1S,2S)-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) 3.52 7.05 -37.43 2 2 1 25 319.288 4 ↓
Mid Mid (pH 6-8) 3.52 5.01 -3.08 1 2 0 23 318.28 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]cyclohexanol (1S,2R)-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) 3.52 6.91 -35.68 2 2 1 25 319.288 4 ↓
Mid Mid (pH 6-8) 3.52 4.93 -2.72 1 2 0 23 318.28 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[(4-bromo-2-thieny…

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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 7.63 -37.84 2 2 1 25 333.315 4 ↓
Mid Mid (pH 6-8) 3.52 5.61 -2.95 1 2 0 23 332.307 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[(4-bromo-2-thieny…

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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 7.43 -37.81 2 2 1 25 333.315 4 ↓
Mid Mid (pH 6-8) 3.52 5.38 -2.34 1 2 0 23 332.307 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[(4-bromo-2-thieny…

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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 8.11 -34.36 2 2 1 25 333.315 4 ↓
Mid Mid (pH 6-8) 3.52 6.58 -2.65 1 2 0 23 332.307 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[(4-bromo-2-thieny…

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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 7.87 -34.38 2 2 1 25 333.315 4 ↓
Mid Mid (pH 6-8) 3.52 6.36 -2.54 1 2 0 23 332.307 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.21 8.29 -37.92 2 2 1 25 347.342 5 ↓
Mid Mid (pH 6-8) 4.21 6.27 -2.87 1 2 0 23 346.334 5 ↓

Analogs

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

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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) 4.21 7.89 -36.56 2 2 1 25 347.342 5 ↓
Mid Mid (pH 6-8) 4.21 5.92 -2.82 1 2 0 23 346.334 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.21 8.76 -34.48 2 2 1 25 347.342 5 ↓
Mid Mid (pH 6-8) 4.21 7.23 -2.6 1 2 0 23 346.334 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.21 7.96 -41.58 2 2 1 25 347.342 5 ↓
Mid Mid (pH 6-8) 4.21 5.9 -3.1 1 2 0 23 346.334 5 ↓

Analogs

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Popular Name: (1S,2S)-2-[[isopropyl(2-thienylmethyl)amino]methyl]cyclohexanol (1S,2S)-2-[[isopropyl(2-thienylm…

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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) 3.45 7.38 -31.19 2 2 1 25 268.446 5 ↓
Mid Mid (pH 6-8) 3.45 5.63 -3 1 2 0 23 267.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[isopropyl(2-thienylmethyl)amino]methyl]cyclohexanol (1S,2R)-2-[[isopropyl(2-thienylm…

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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) 3.45 7.25 -29.98 2 2 1 25 268.446 5 ↓
Mid Mid (pH 6-8) 3.45 5.48 -2.84 1 2 0 23 267.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[isopropyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[isopropyl(2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 7.99 -32.13 2 2 1 25 282.473 5 ↓
Mid Mid (pH 6-8) 3.46 6.22 -2.76 1 2 0 23 281.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[isopropyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[isopropyl(2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 7.62 -31.57 2 2 1 25 282.473 5 ↓
Mid Mid (pH 6-8) 3.46 6.14 -2.53 1 2 0 23 281.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[isopropyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[isopropyl(2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 8.4 -28.35 2 2 1 25 282.473 5 ↓
Mid Mid (pH 6-8) 3.46 5.82 -2.96 1 2 0 23 281.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[isopropyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[isopropyl(2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 7.99 -29.39 2 2 1 25 282.473 5 ↓
Mid Mid (pH 6-8) 3.46 7.33 -1.95 1 2 0 23 281.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-ethyl-2-[[isopropyl(2-thienylmethyl)amino]methyl]cyclohexanol (1S,2S,4R)-4-ethyl-2-[[isopropyl…

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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) 4.14 8.51 -31.6 2 2 1 25 296.5 6 ↓
Mid Mid (pH 6-8) 4.14 7.03 -2.43 1 2 0 23 295.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-2-[[isopropyl(2-thienylmethyl)amino]methyl]cyclohexanol (1S,2S,4S)-4-ethyl-2-[[isopropyl…

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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) 4.14 8.78 -27.85 2 2 1 25 296.5 6 ↓
Mid Mid (pH 6-8) 4.14 6.19 -2.65 1 2 0 23 295.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-ethyl-2-[[isopropyl(2-thienylmethyl)amino]methyl]cyclohexanol (1R,2S,4R)-4-ethyl-2-[[isopropyl…

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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) 4.14 8.87 -29.54 2 2 1 25 296.5 6 ↓
Mid Mid (pH 6-8) 4.14 8.19 -1.9 1 2 0 23 295.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-ethyl-2-[[isopropyl(2-thienylmethyl)amino]methyl]cyclohexanol (1R,2S,4S)-4-ethyl-2-[[isopropyl…

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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) 4.14 8.29 -34.13 2 2 1 25 296.5 6 ↓
Mid Mid (pH 6-8) 4.14 6.52 -3.45 1 2 0 23 295.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[ethyl(2-thienylmethyl)amino]methyl]cyclohexanol (1S,2S)-2-[[ethyl(2-thienylmethy…

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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 7.12 -33.2 2 2 1 25 254.419 5 ↓
Mid Mid (pH 6-8) 3.15 5.28 -3.21 1 2 0 23 253.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[ethyl(2-thienylmethyl)amino]methyl]cyclohexanol (1S,2R)-2-[[ethyl(2-thienylmethy…

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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 6.97 -31.39 2 2 1 25 254.419 5 ↓
Mid Mid (pH 6-8) 3.15 5.13 -3.04 1 2 0 23 253.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[ethyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[ethyl(2-thienylme…

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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 7.71 -33.72 2 2 1 25 268.446 5 ↓
Mid Mid (pH 6-8) 3.16 5.87 -2.62 1 2 0 23 267.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[[ethyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1S,2R,4R)-2-[[ethyl(2-thienylme…

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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 8.04 -31.1 2 2 1 25 268.446 5 ↓
Mid Mid (pH 6-8) 3.16 6.29 -2.78 1 2 0 23 267.438 5 ↓

Parameters Provided:

ring.id = 14938
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 = 14938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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