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Analogs

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Popular Name: [(3S)-3-[(2R)-2-ethyl-1-piperidyl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[(2R)-2-ethyl-1-piperidy…

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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) 1.64 3.87 -43.68 3 2 1 31 229.413 3 ↓
Mid Mid (pH 6-8) 1.64 5.81 -114.02 4 2 2 32 230.421 3 ↓

Analogs

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Popular Name: [(3S)-3-[(2S)-2-ethyl-1-piperidyl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[(2S)-2-ethyl-1-piperidy…

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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) 1.64 3.56 -46.29 3 2 1 31 229.413 3 ↓
Mid Mid (pH 6-8) 1.64 5.28 -122.67 4 2 2 32 230.421 3 ↓

Analogs

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Popular Name: [(3S)-3-(4-ethyl-4-methyl-1-piperidyl)tetrahydrothiophen-3-yl]methanamine [(3S)-3-(4-ethyl-4-methyl-1-pipe…

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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) 1.76 6.1 -127.5 4 2 2 32 244.448 3 ↓
Hi High (pH 8-9.5) 1.76 3.59 -1.7 2 2 0 29 242.432 3 ↓
Mid Mid (pH 6-8) 1.76 5.73 -32.53 3 2 1 30 243.44 3 ↓

Analogs

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Popular Name: [(3R)-3-(4-ethyl-4-methyl-1-piperidyl)tetrahydrothiophen-3-yl]methanamine [(3R)-3-(4-ethyl-4-methyl-1-pipe…

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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) 1.76 5.88 -129.18 4 2 2 32 244.448 3 ↓
Hi High (pH 8-9.5) 1.76 3.33 -1.88 2 2 0 29 242.432 3 ↓
Mid Mid (pH 6-8) 1.76 5.55 -32.61 3 2 1 30 243.44 3 ↓

Analogs

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Popular Name: [(3S)-3-(4,4-diethyl-1-piperidyl)tetrahydrothiophen-3-yl]methanamine [(3S)-3-(4,4-diethyl-1-piperidyl…

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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) 2.09 6.58 -128.93 4 2 2 32 258.475 4 ↓
Hi High (pH 8-9.5) 2.09 4.09 -1.6 2 2 0 29 256.459 4 ↓
Mid Mid (pH 6-8) 2.09 6.21 -33.28 3 2 1 30 257.467 4 ↓

Analogs

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Popular Name: [(3R)-3-(4,4-diethyl-1-piperidyl)tetrahydrothiophen-3-yl]methanamine [(3R)-3-(4,4-diethyl-1-piperidyl…

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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) 2.09 6.36 -130.39 4 2 2 32 258.475 4 ↓
Hi High (pH 8-9.5) 2.09 3.81 -1.81 2 2 0 29 256.459 4 ↓
Mid Mid (pH 6-8) 2.09 6.03 -33.11 3 2 1 30 257.467 4 ↓

Analogs

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Popular Name: (3R,4R)-4-methyl-1-[(3R)-tetrahydrothiophen-3-yl]piperidin-3-amine (3R,4R)-4-methyl-1-[(3R)-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) 0.73 3.19 -39.74 3 2 1 31 201.359 1 ↓
Mid Mid (pH 6-8) 0.73 5.15 -118.03 4 2 2 32 202.367 1 ↓
Lo Low (pH 4.5-6) 0.73 4.79 -33.7 3 2 1 30 201.359 1 ↓

Analogs

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Popular Name: (3R,4S)-4-methyl-1-[(3R)-tetrahydrothiophen-3-yl]piperidin-3-amine (3R,4S)-4-methyl-1-[(3R)-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) 0.73 2.59 -45.38 3 2 1 31 201.359 1 ↓
Mid Mid (pH 6-8) 0.73 4.74 -118.08 4 2 2 32 202.367 1 ↓
Lo Low (pH 4.5-6) 0.73 4.44 -35.49 3 2 1 30 201.359 1 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]ethanamine 2-[(2S)-1-[(3R)-tetrahydrothioph…

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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) 0.96 3.41 -47.4 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 0.96 4.99 -111.22 4 2 2 32 216.394 3 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]ethanamine 2-[(2R)-1-[(3R)-tetrahydrothioph…

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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) 0.96 2.98 -47.53 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 0.96 5.03 -109.41 4 2 2 32 216.394 3 ↓

Analogs

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Popular Name: [(2R,6R)-6-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]methanamine [(2R,6R)-6-methyl-1-[(3R)-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) 1.02 2.6 -39.48 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 1.02 5.04 -27.98 3 2 1 30 215.386 2 ↓
Mid Mid (pH 6-8) 1.02 5.04 -108.51 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [(2R,6S)-6-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]methanamine [(2R,6S)-6-methyl-1-[(3R)-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) 1.02 2.26 -40.02 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 1.02 4.68 -28.6 3 2 1 30 215.386 2 ↓
Mid Mid (pH 6-8) 1.02 4.44 -109 4 2 2 32 216.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-6-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]methanamine [(2S,6R)-6-methyl-1-[(3R)-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) 1.02 2.59 -47.15 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 1.02 5.09 -30.38 3 2 1 30 215.386 2 ↓
Mid Mid (pH 6-8) 1.02 4.49 -116.14 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [(2S,6S)-6-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]methanamine [(2S,6S)-6-methyl-1-[(3R)-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) 1.02 3.27 -45.93 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 1.02 4.8 -28.88 3 2 1 30 215.386 2 ↓
Mid Mid (pH 6-8) 1.02 4.52 -119.45 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: 2-[(3R)-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]ethanamine 2-[(3R)-1-[(3R)-tetrahydrothioph…

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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) 0.84 5.48 -98.94 4 2 2 32 216.394 3 ↓
Hi High (pH 8-9.5) 0.84 3.31 -44.42 3 2 1 31 215.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]ethanamine 2-[(3S)-1-[(3R)-tetrahydrothioph…

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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) 0.84 5.49 -99.99 4 2 2 32 216.394 3 ↓
Hi High (pH 8-9.5) 0.84 3.32 -45.44 3 2 1 31 215.386 3 ↓

Analogs

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Popular Name: (1S)-1-[(3R)-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]ethanamine (1S)-1-[(3R)-1-[(3R)-tetrahydrot…

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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) 0.97 3.25 -46 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.97 5.4 -114.27 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: (1R)-1-[(3R)-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]ethanamine (1R)-1-[(3R)-1-[(3R)-tetrahydrot…

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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) 0.97 3.35 -45.95 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.97 5.51 -113.98 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: (1S)-1-[(3S)-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]ethanamine (1S)-1-[(3S)-1-[(3R)-tetrahydrot…

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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) 0.97 3.34 -44.31 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.97 5.52 -112.02 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: (1R)-1-[(3S)-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]ethanamine (1R)-1-[(3S)-1-[(3R)-tetrahydrot…

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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) 0.97 3.23 -43.63 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.97 5.4 -111.72 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [(2S,3R)-3-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]methanamine [(2S,3R)-3-methyl-1-[(3R)-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) 0.93 3.16 -50.52 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.93 5.37 -29.74 3 2 1 30 215.386 2 ↓
Mid Mid (pH 6-8) 0.93 4.83 -120.51 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [(2S,3S)-3-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]methanamine [(2S,3S)-3-methyl-1-[(3R)-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) 0.93 3.48 -46.72 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.93 5.36 -30.47 3 2 1 30 215.386 2 ↓
Mid Mid (pH 6-8) 0.93 5.18 -124.89 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [(3R,6R)-6-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]methanamine [(3R,6R)-6-methyl-1-[(3R)-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) 0.89 2.95 -45.35 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.89 5.03 -105.49 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [(3R,6S)-6-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]methanamine [(3R,6S)-6-methyl-1-[(3R)-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) 0.89 3 -44.1 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.89 5.05 -103.28 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [(3S,6R)-6-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]methanamine [(3S,6R)-6-methyl-1-[(3R)-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) 0.89 2.98 -43.67 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.89 5.02 -103.06 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [(3S,6S)-6-methyl-1-[(3R)-tetrahydrothiophen-3-yl]-3-piperidyl]methanamine [(3S,6S)-6-methyl-1-[(3R)-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) 0.89 2.97 -46.62 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 0.89 5.03 -106.79 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: 2-[1-[(3R)-tetrahydrothiophen-3-yl]-4-piperidyl]ethanamine 2-[1-[(3R)-tetrahydrothiophen-3-…

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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) 1.02 5.53 -98.28 4 2 2 32 216.394 3 ↓
Hi High (pH 8-9.5) 1.02 3.34 -44.53 3 2 1 31 215.386 3 ↓

Analogs

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Popular Name: 2-[1-[(3S)-tetrahydrothiophen-3-yl]-4-piperidyl]ethanamine 2-[1-[(3S)-tetrahydrothiophen-3-…

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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) 1.02 5.49 -97.86 4 2 2 32 216.394 3 ↓
Hi High (pH 8-9.5) 1.02 3.32 -44.53 3 2 1 31 215.386 3 ↓

Analogs

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Popular Name: N-methyl-2-[1-[(3R)-tetrahydrothiophen-3-yl]-4-piperidyl]ethanamine N-methyl-2-[1-[(3R)-tetrahydroth…

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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) 2.00 7.38 -93.63 3 2 2 21 230.421 4 ↓
Hi High (pH 8-9.5) 2.00 5.22 -40.11 2 2 1 20 229.413 4 ↓

Analogs

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Popular Name: N-methyl-2-[1-[(3S)-tetrahydrothiophen-3-yl]-4-piperidyl]ethanamine N-methyl-2-[1-[(3S)-tetrahydroth…

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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) 2.00 7.37 -94.44 3 2 2 21 230.421 4 ↓
Hi High (pH 8-9.5) 2.00 4.97 -39.77 2 2 1 20 229.413 4 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-[(3R)-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) 1.94 4.85 -44.01 2 2 1 20 229.413 4 ↓
Mid Mid (pH 6-8) 1.94 6.86 -106.87 3 2 2 21 230.421 4 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-[(3R)-tetrahydrothiophen-3-yl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[(3R)-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) 1.94 4.85 -42.69 2 2 1 20 229.413 4 ↓
Mid Mid (pH 6-8) 1.94 6.87 -105.27 3 2 2 21 230.421 4 ↓

Analogs

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Popular Name: [(3S)-3-(3,3-dimethyl-1-piperidyl)tetrahydrothiophen-3-yl]methanamine [(3S)-3-(3,3-dimethyl-1-piperidy…

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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) 1.42 4.44 -47.34 3 2 1 31 229.413 2 ↓
Hi High (pH 8-9.5) 1.42 3.64 -1.66 2 2 0 29 228.405 2 ↓
Mid Mid (pH 6-8) 1.42 5.79 -124.53 4 2 2 32 230.421 2 ↓

Analogs

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Popular Name: [(3R)-3-(3,3-dimethyl-1-piperidyl)tetrahydrothiophen-3-yl]methanamine [(3R)-3-(3,3-dimethyl-1-piperidy…

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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) 1.42 4.16 -48.19 3 2 1 31 229.413 2 ↓
Hi High (pH 8-9.5) 1.42 3.38 -1.88 2 2 0 29 228.405 2 ↓
Mid Mid (pH 6-8) 1.42 5.57 -124.8 4 2 2 32 230.421 2 ↓

Parameters Provided:

ring.id = 139234
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 = 139234 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139234&filter.purchasability=annotated

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