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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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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) 1.60 4.04 -43.43 3 2 1 31 237.392 1 ↓
Lo Low (pH 4.5-6) 1.60 6.02 -108.94 4 2 2 32 238.4 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine 1-[(4S)-4,5,6,7-tetrahydrobenzot…

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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) 1.60 4.04 -43.37 3 2 1 31 237.392 1 ↓
Lo Low (pH 4.5-6) 1.60 6.02 -108.89 4 2 2 32 238.4 1 ↓

Analogs

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Popular Name: N-methyl-1-[(3S)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-3-piperidyl]methanamine N-methyl-1-[(3S)-1-[(4R)-4,5,6,7…

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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) 2.89 6.66 -38.12 2 2 1 20 265.446 3 ↓
Mid Mid (pH 6-8) 2.89 8.62 -97.55 3 2 2 21 266.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-3-piperidyl]methanamine N-methyl-1-[(3R)-1-[(4R)-4,5,6,7…

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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) 2.89 6.68 -40.64 2 2 1 20 265.446 3 ↓
Mid Mid (pH 6-8) 2.89 8.63 -103.07 3 2 2 21 266.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3S)-1-[(4R)-4,5,6,7-tetrahydrob…

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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) 1.60 4.04 -45.17 3 2 1 31 237.392 1 ↓
Lo Low (pH 4.5-6) 1.60 6 -117.31 4 2 2 32 238.4 1 ↓
Lo Low (pH 4.5-6) 1.60 5.68 -31.5 3 2 1 30 237.392 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3S)-1-[(4S)-4,5,6,7-tetrahydrob…

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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) 1.60 4.05 -41 3 2 1 31 237.392 1 ↓
Lo Low (pH 4.5-6) 1.60 6 -109.26 4 2 2 32 238.4 1 ↓
Lo Low (pH 4.5-6) 1.60 5.69 -32.17 3 2 1 30 237.392 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4-piperidyl]methanamine [1-[(4R)-4,5,6,7-tetrahydrobenzo…

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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) 1.91 6.78 -103.31 4 2 2 32 252.427 2 ↓
Hi High (pH 8-9.5) 1.91 4.81 -45.03 3 2 1 31 251.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4-piperidyl]methanamine [1-[(4S)-4,5,6,7-tetrahydrobenzo…

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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) 1.91 6.78 -103.3 4 2 2 32 252.427 2 ↓
Hi High (pH 8-9.5) 1.91 4.81 -44.99 3 2 1 31 251.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-3-piperidyl]methanamine [(3R)-1-[(4R)-4,5,6,7-tetrahydro…

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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) 1.91 4.79 -45.66 3 2 1 31 251.419 2 ↓
Mid Mid (pH 6-8) 1.91 6.75 -107.28 4 2 2 32 252.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-3-piperidyl]methanamine [(3R)-1-[(4S)-4,5,6,7-tetrahydro…

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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) 1.91 4.8 -43.12 3 2 1 31 251.419 2 ↓
Mid Mid (pH 6-8) 1.91 6.75 -101.81 4 2 2 32 252.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2-piperidyl]methanamine [(2R)-1-[(4R)-4,5,6,7-tetrahydro…

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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) 2.03 4.95 -45.7 3 2 1 31 251.419 2 ↓
Mid Mid (pH 6-8) 2.03 6.21 -104.4 4 2 2 32 252.427 2 ↓
Mid Mid (pH 6-8) 2.03 5.93 -30.45 3 2 1 30 251.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2-piperidyl]methanamine [(2R)-1-[(4S)-4,5,6,7-tetrahydro…

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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) 2.03 5.32 -45.18 3 2 1 31 251.419 2 ↓
Mid Mid (pH 6-8) 2.03 6.94 -122.62 4 2 2 32 252.427 2 ↓
Mid Mid (pH 6-8) 2.03 6.49 -27.18 3 2 1 30 251.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3R)-N-methyl-1-[(4R)-4,5,6,7-te…

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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) 2.51 6.42 -33.03 2 2 1 16 251.419 2 ↓
Hi High (pH 8-9.5) 2.51 4.46 -2.05 1 2 0 15 250.411 2 ↓
Hi High (pH 8-9.5) 2.51 5.73 -36 2 2 1 20 251.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3S)-N-methyl-1-[(4R)-4,5,6,7-te…

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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) 2.51 6.45 -31.51 2 2 1 16 251.419 2 ↓
Hi High (pH 8-9.5) 2.51 5.75 -40.12 2 2 1 20 251.419 2 ↓
Hi High (pH 8-9.5) 2.51 4.51 -1.82 1 2 0 15 250.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine N-methyl-1-[(4R)-4,5,6,7-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) 2.51 5.75 -38.36 2 2 1 20 251.419 2 ↓
Lo Low (pH 4.5-6) 2.51 7.71 -104.54 3 2 2 21 252.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine N-methyl-1-[(4S)-4,5,6,7-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) 2.51 5.76 -38.38 2 2 1 20 251.419 2 ↓
Lo Low (pH 4.5-6) 2.51 7.71 -104.55 3 2 2 21 252.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine N-ethyl-1-[(4R)-4,5,6,7-tetrahyd…

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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) 2.88 6.61 -37.33 2 2 1 20 265.446 3 ↓
Lo Low (pH 4.5-6) 2.88 8.56 -105.2 3 2 2 21 266.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine N-ethyl-1-[(4S)-4,5,6,7-tetrahyd…

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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) 2.88 6.6 -37.23 2 2 1 20 265.446 3 ↓
Lo Low (pH 4.5-6) 2.88 8.56 -105.29 3 2 2 21 266.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine N-propyl-1-[(4R)-4,5,6,7-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) 3.39 7.37 -38.17 2 2 1 20 279.473 4 ↓
Lo Low (pH 4.5-6) 3.39 9.32 -107.16 3 2 2 21 280.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine N-propyl-1-[(4S)-4,5,6,7-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) 3.39 7.37 -38.15 2 2 1 20 279.473 4 ↓
Lo Low (pH 4.5-6) 3.39 9.32 -107.16 3 2 2 21 280.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N,3-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (3R,4S)-N,3-dimethyl-1-[(4R)-4,5…

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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) 2.98 6.85 -38.31 2 2 1 20 265.446 2 ↓
Mid Mid (pH 6-8) 2.98 8.45 -102.81 3 2 2 21 266.454 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N,3-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (3S,4S)-N,3-dimethyl-1-[(4R)-4,5…

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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) 2.98 6.39 -38.04 2 2 1 20 265.446 2 ↓
Mid Mid (pH 6-8) 2.98 8.33 -104.21 3 2 2 21 266.454 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-N-ethyl-3-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (3S,4R)-N-ethyl-3-methyl-1-[(4R)…

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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) 3.36 7.67 -36.82 2 2 1 20 279.473 3 ↓
Mid Mid (pH 6-8) 3.36 9.3 -102.99 3 2 2 21 280.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N-ethyl-3-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (3S,4S)-N-ethyl-3-methyl-1-[(4R)…

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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) 3.36 7.2 -36.67 2 2 1 20 279.473 3 ↓
Mid Mid (pH 6-8) 3.36 9.18 -104.79 3 2 2 21 280.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-methyl-N-propyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (3S,4R)-3-methyl-N-propyl-1-[(4R…

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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) 3.86 8.44 -37.67 2 2 1 20 293.5 4 ↓
Mid Mid (pH 6-8) 3.86 10.06 -104.78 3 2 2 21 294.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-methyl-N-propyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (3S,4S)-3-methyl-N-propyl-1-[(4R…

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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) 3.86 7.97 -37.47 2 2 1 20 293.5 4 ↓
Mid Mid (pH 6-8) 3.86 9.94 -106.64 3 2 2 21 294.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2R,4R)-2-methyl-1-[(4R)-4,5,6,7…

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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) 1.93 4.56 -43.73 3 2 1 31 251.419 1 ↓
Lo Low (pH 4.5-6) 1.93 6.49 -107.47 4 2 2 32 252.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2S,4R)-2-methyl-1-[(4R)-4,5,6,7…

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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) 1.93 4.37 -42.52 3 2 1 31 251.419 1 ↓
Lo Low (pH 4.5-6) 1.93 6.26 -114.37 4 2 2 32 252.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2R,4S)-2-methyl-1-[(4R)-4,5,6,7…

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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) 1.93 3.88 -47.2 3 2 1 31 251.419 1 ↓
Lo Low (pH 4.5-6) 1.93 5.62 -110.84 4 2 2 32 252.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2S,4S)-2-methyl-1-[(4R)-4,5,6,7…

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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) 1.93 4.18 -43.97 3 2 1 31 251.419 1 ↓
Lo Low (pH 4.5-6) 1.93 6.11 -109.44 4 2 2 32 252.427 1 ↓

Analogs

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Popular Name: (2R,4R)-N,2-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2R,4R)-N,2-dimethyl-1-[(4R)-4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 6.27 -38.64 2 2 1 20 265.446 2 ↓
Lo Low (pH 4.5-6) 2.84 8.2 -102.67 3 2 2 21 266.454 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N,2-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2S,4R)-N,2-dimethyl-1-[(4R)-4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 5.89 -39.62 2 2 1 20 265.446 2 ↓
Lo Low (pH 4.5-6) 2.84 7.32 -108.03 3 2 2 21 266.454 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N,2-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2R,4S)-N,2-dimethyl-1-[(4R)-4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 5.82 -39.48 2 2 1 20 265.446 2 ↓
Lo Low (pH 4.5-6) 2.84 7.61 -105.32 3 2 2 21 266.454 2 ↓

Analogs

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Popular Name: (2S,4S)-N,2-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2S,4S)-N,2-dimethyl-1-[(4R)-4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 5.89 -38.85 2 2 1 20 265.446 2 ↓
Lo Low (pH 4.5-6) 2.84 7.81 -104.64 3 2 2 21 266.454 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-N-ethyl-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2R,4R)-N-ethyl-2-methyl-1-[(4R)…

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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) 3.21 7.12 -37.44 2 2 1 20 279.473 3 ↓
Lo Low (pH 4.5-6) 3.21 9.05 -103.3 3 2 2 21 280.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-ethyl-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2R,4S)-N-ethyl-2-methyl-1-[(4R)…

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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) 3.21 6.68 -38.19 2 2 1 20 279.473 3 ↓
Lo Low (pH 4.5-6) 3.21 8.45 -105.94 3 2 2 21 280.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-methyl-N-propyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2R,4R)-2-methyl-N-propyl-1-[(4R…

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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) 3.72 7.89 -38.4 2 2 1 20 293.5 4 ↓
Lo Low (pH 4.5-6) 3.72 9.81 -105.22 3 2 2 21 294.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-methyl-N-propyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-amine (2R,4S)-2-methyl-N-propyl-1-[(4R…

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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) 3.72 7.44 -39.13 2 2 1 20 293.5 4 ↓
Lo Low (pH 4.5-6) 3.72 9.22 -107.88 3 2 2 21 294.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4-piperidyl]ethanamine 2-[1-[(4R)-4,5,6,7-tetrahydroben…

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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 7.4 -94.51 4 2 2 32 266.454 3 ↓
Hi High (pH 8-9.5) 2.36 5.45 -43.44 3 2 1 31 265.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4-piperidyl]ethanamine 2-[1-[(4S)-4,5,6,7-tetrahydroben…

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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 7.4 -95.97 4 2 2 32 266.454 3 ↓
Hi High (pH 8-9.5) 2.36 5.43 -44.09 3 2 1 31 265.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4-piperidyl]ethanamine N-methyl-2-[1-[(4R)-4,5,6,7-tetr…

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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) 3.35 9.26 -90.66 3 2 2 21 280.481 4 ↓
Hi High (pH 8-9.5) 3.35 7.32 -38.82 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4-piperidyl]ethanamine N-methyl-2-[1-[(4S)-4,5,6,7-tetr…

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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) 3.35 9.26 -90.69 3 2 2 21 280.481 4 ↓
Hi High (pH 8-9.5) 3.35 7.32 -38.83 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2S)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-[(4R)-4,5,6,7…

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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) 3.28 7.6 -40.93 2 2 1 20 279.473 4 ↓
Mid Mid (pH 6-8) 3.28 9.05 -105.31 3 2 2 21 280.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[(4R)-4,5,6,7…

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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) 3.28 6.78 -41.81 2 2 1 20 279.473 4 ↓
Mid Mid (pH 6-8) 3.28 8.69 -91.1 3 2 2 21 280.481 4 ↓

Parameters Provided:

ring.id = 210795
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 = 210795 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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