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Analogs

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Popular Name: N-[[3-(morpholinomethyl)benzothiophen-2-yl]methyl]propan-1-amine N-[[3-(morpholinomethyl)benzothi…

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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 6.18 -42.25 2 3 1 29 305.467 6 ↓
Hi High (pH 8-9.5) 3.16 4.81 -4.4 1 3 0 24 304.459 6 ↓
Mid Mid (pH 6-8) 3.16 8.89 -117.11 3 3 2 30 306.475 6 ↓

Analogs

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Popular Name: 1-[4-fluoro-3-(morpholinomethyl)benzothiophen-2-yl]-N-methyl-methanamine 1-[4-fluoro-3-(morpholinomethyl)…

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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) 2.40 4.55 -43.88 2 3 1 29 295.403 4 ↓
Hi High (pH 8-9.5) 2.40 3.11 -5.52 1 3 0 24 294.395 4 ↓
Mid Mid (pH 6-8) 2.40 6.93 -106.1 3 3 2 30 296.411 4 ↓

Analogs

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Popular Name: N-[[4-fluoro-3-(morpholinomethyl)benzothiophen-2-yl]methyl]ethanamine N-[[4-fluoro-3-(morpholinomethyl…

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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) 2.77 5.42 -42.73 2 3 1 29 309.43 5 ↓
Hi High (pH 8-9.5) 2.77 4.05 -5.33 1 3 0 24 308.422 5 ↓
Mid Mid (pH 6-8) 2.77 7.79 -106.41 3 3 2 30 310.438 5 ↓

Analogs

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Popular Name: [4-fluoro-3-(morpholinomethyl)benzothiophen-2-yl]methanamine [4-fluoro-3-(morpholinomethyl)be…

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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) 2.02 2.67 -48.35 3 3 1 40 281.376 3 ↓
Hi High (pH 8-9.5) 2.02 2.26 -5.81 2 3 0 38 280.368 3 ↓
Mid Mid (pH 6-8) 2.02 5.2 -119.09 4 3 2 41 282.384 3 ↓

Analogs

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Popular Name: [3-(morpholinomethyl)benzothiophen-2-yl]methanamine [3-(morpholinomethyl)benzothioph…

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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 2.74 -46.58 3 3 1 40 263.386 3 ↓
Hi High (pH 8-9.5) 1.91 2.34 -4.92 2 3 0 38 262.378 3 ↓
Mid Mid (pH 6-8) 1.91 5.26 -122.59 4 3 2 41 264.394 3 ↓

Analogs

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Popular Name: 1-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(2S,6R)-2,6-dimethylmorph…

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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) 3.01 6.06 -43.31 2 3 1 29 305.467 4 ↓
Hi High (pH 8-9.5) 3.01 4.62 -5.01 1 3 0 24 304.459 4 ↓
Mid Mid (pH 6-8) 3.01 8.74 -117.32 3 3 2 30 306.475 4 ↓

Analogs

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Popular Name: 1-[3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(2S,6S)-2,6-dimethylmorph…

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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) 3.01 6.35 -42.94 2 3 1 29 305.467 4 ↓
Hi High (pH 8-9.5) 3.01 4.9 -4.8 1 3 0 24 304.459 4 ↓
Mid Mid (pH 6-8) 3.01 8.69 -115.53 3 3 2 30 306.475 4 ↓

Analogs

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Popular Name: 1-[3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(2R,6R)-2,6-dimethylmorph…

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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) 3.01 6.35 -42.7 2 3 1 29 305.467 4 ↓
Hi High (pH 8-9.5) 3.01 4.9 -4.69 1 3 0 24 304.459 4 ↓
Mid Mid (pH 6-8) 3.01 8.71 -115.54 3 3 2 30 306.475 4 ↓

Analogs

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Popular Name: [3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(2S,6R)-2,6-dimethylmorphol…

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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) 2.75 4.16 -48.73 3 3 1 40 309.43 3 ↓
Hi High (pH 8-9.5) 2.75 3.75 -6.1 2 3 0 38 308.422 3 ↓
Mid Mid (pH 6-8) 2.75 6.7 -121.22 4 3 2 41 310.438 3 ↓

Analogs

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Popular Name: [3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(2S,6S)-2,6-dimethylmorphol…

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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) 2.75 4.44 -49.36 3 3 1 40 309.43 3 ↓
Hi High (pH 8-9.5) 2.75 4.03 -5.63 2 3 0 38 308.422 3 ↓
Mid Mid (pH 6-8) 2.75 6.65 -119.38 4 3 2 41 310.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(2R,6R)-2,6-dimethylmorphol…

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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) 2.75 4.45 -49.9 3 3 1 40 309.43 3 ↓
Hi High (pH 8-9.5) 2.75 4.05 -5.58 2 3 0 38 308.422 3 ↓
Mid Mid (pH 6-8) 2.75 6.67 -119.71 4 3 2 41 310.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2S,6R)-2,6-dimethylmorphol…

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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) 2.63 4.19 -49.34 3 3 1 40 291.44 3 ↓
Hi High (pH 8-9.5) 2.63 3.78 -5.64 2 3 0 38 290.432 3 ↓
Mid Mid (pH 6-8) 2.63 6.87 -124.53 4 3 2 41 292.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2S,6S)-2,6-dimethylmorphol…

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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) 2.63 4.47 -49.04 3 3 1 40 291.44 3 ↓
Hi High (pH 8-9.5) 2.63 4.07 -5.27 2 3 0 38 290.432 3 ↓
Mid Mid (pH 6-8) 2.63 6.82 -122.75 4 3 2 41 292.448 3 ↓

Analogs

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Popular Name: [3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2R,6R)-2,6-dimethylmorphol…

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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) 2.63 4.48 -48.81 3 3 1 40 291.44 3 ↓
Hi High (pH 8-9.5) 2.63 4.07 -5.1 2 3 0 38 290.432 3 ↓
Mid Mid (pH 6-8) 2.63 6.84 -122.84 4 3 2 41 292.448 3 ↓

Analogs

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Popular Name: N-methyl-1-[3-[[(2R)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine N-methyl-1-[3-[[(2R)-2-methylmor…

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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) 2.64 5.32 -42.91 2 3 1 29 291.44 4 ↓
Hi High (pH 8-9.5) 2.64 3.87 -5.1 1 3 0 24 290.432 4 ↓
Mid Mid (pH 6-8) 2.64 8 -116.42 3 3 2 30 292.448 4 ↓

Analogs

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Popular Name: N-methyl-1-[3-[[(2S)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine N-methyl-1-[3-[[(2S)-2-methylmor…

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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) 2.64 5.37 -43.48 2 3 1 29 291.44 4 ↓
Hi High (pH 8-9.5) 2.64 3.92 -4.83 1 3 0 24 290.432 4 ↓
Mid Mid (pH 6-8) 2.64 7.63 -115.62 3 3 2 30 292.448 4 ↓

Analogs

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Popular Name: N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methyl]ethanamine N-[[3-[[(2R)-2-methylmorpholin-4…

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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) 3.02 6.19 -41.62 2 3 1 29 305.467 5 ↓
Hi High (pH 8-9.5) 3.02 4.81 -4.48 1 3 0 24 304.459 5 ↓
Mid Mid (pH 6-8) 3.02 8.89 -116.12 3 3 2 30 306.475 5 ↓

Analogs

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Popular Name: N-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methyl]ethanamine N-[[3-[[(2S)-2-methylmorpholin-4…

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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) 3.02 6.23 -42.35 2 3 1 29 305.467 5 ↓
Hi High (pH 8-9.5) 3.02 4.85 -4.11 1 3 0 24 304.459 5 ↓
Mid Mid (pH 6-8) 3.02 8.49 -116.05 3 3 2 30 306.475 5 ↓

Analogs

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Popular Name: 1-[4-fluoro-3-[[(2R)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[4-fluoro-3-[[(2R)-2-methylmor…

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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) 2.76 5.29 -42.92 2 3 1 29 309.43 4 ↓
Hi High (pH 8-9.5) 2.76 3.85 -5.27 1 3 0 24 308.422 4 ↓
Mid Mid (pH 6-8) 2.76 7.83 -112.69 3 3 2 30 310.438 4 ↓

Analogs

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Popular Name: 1-[4-fluoro-3-[[(2S)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[4-fluoro-3-[[(2S)-2-methylmor…

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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) 2.76 5.43 -44.86 2 3 1 29 309.43 4 ↓
Hi High (pH 8-9.5) 2.76 3.98 -5.58 1 3 0 24 308.422 4 ↓
Mid Mid (pH 6-8) 2.76 7.68 -111.54 3 3 2 30 310.438 4 ↓

Analogs

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Popular Name: [4-fluoro-3-[[(2R)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [4-fluoro-3-[[(2R)-2-methylmorph…

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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) 2.38 3.42 -48.64 3 3 1 40 295.403 3 ↓
Hi High (pH 8-9.5) 2.38 3.01 -5.76 2 3 0 38 294.395 3 ↓
Mid Mid (pH 6-8) 2.38 5.96 -120.23 4 3 2 41 296.411 3 ↓

Analogs

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Popular Name: [4-fluoro-3-[[(2S)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [4-fluoro-3-[[(2S)-2-methylmorph…

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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) 2.38 3.56 -50.87 3 3 1 40 295.403 3 ↓
Hi High (pH 8-9.5) 2.38 3.14 -6.09 2 3 0 38 294.395 3 ↓
Mid Mid (pH 6-8) 2.38 5.8 -118.31 4 3 2 41 296.411 3 ↓

Analogs

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Popular Name: [3-[[(2R)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2R)-2-methylmorpholin-4-yl…

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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) 2.27 3.44 -48.95 3 3 1 40 277.413 3 ↓
Hi High (pH 8-9.5) 2.27 3.04 -5.58 2 3 0 38 276.405 3 ↓
Mid Mid (pH 6-8) 2.27 6.13 -123.53 4 3 2 41 278.421 3 ↓

Analogs

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Popular Name: [3-[[(2S)-2-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2S)-2-methylmorpholin-4-yl…

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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) 2.27 3.5 -49.54 3 3 1 40 277.413 3 ↓
Hi High (pH 8-9.5) 2.27 3.09 -5.37 2 3 0 38 276.405 3 ↓
Mid Mid (pH 6-8) 2.27 5.75 -122.22 4 3 2 41 278.421 3 ↓

Analogs

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Popular Name: N-methyl-1-[3-[[(3R)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine N-methyl-1-[3-[[(3R)-3-methylmor…

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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) 2.61 5.18 -42.54 2 3 1 29 291.44 4 ↓
Mid Mid (pH 6-8) 2.61 7.75 -111.36 3 3 2 30 292.448 4 ↓

Analogs

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Popular Name: N-methyl-1-[3-[[(3S)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine N-methyl-1-[3-[[(3S)-3-methylmor…

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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) 2.61 5.22 -43.42 2 3 1 29 291.44 4 ↓
Mid Mid (pH 6-8) 2.61 7.39 -110.45 3 3 2 30 292.448 4 ↓

Analogs

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Popular Name: N-[[3-[[(3S)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methyl]ethanamine N-[[3-[[(3S)-3-methylmorpholin-4…

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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) 2.99 6.09 -42.16 2 3 1 29 305.467 5 ↓
Mid Mid (pH 6-8) 2.99 8.25 -110.73 3 3 2 30 306.475 5 ↓

Analogs

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Popular Name: N-[[3-[[(3R)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methyl]ethanamine N-[[3-[[(3R)-3-methylmorpholin-4…

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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) 2.99 6.04 -41.35 2 3 1 29 305.467 5 ↓
Mid Mid (pH 6-8) 2.99 8.64 -111.02 3 3 2 30 306.475 5 ↓

Analogs

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Popular Name: 1-[4-fluoro-3-[[(3R)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[4-fluoro-3-[[(3R)-3-methylmor…

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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) 2.73 5.14 -43.08 2 3 1 29 309.43 4 ↓
Mid Mid (pH 6-8) 2.73 7.59 -107.96 3 3 2 30 310.438 4 ↓

Analogs

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Popular Name: 1-[4-fluoro-3-[[(3S)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[4-fluoro-3-[[(3S)-3-methylmor…

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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) 2.73 5.22 -44.58 2 3 1 29 309.43 4 ↓
Mid Mid (pH 6-8) 2.73 7.47 -106.8 3 3 2 30 310.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-fluoro-3-[[(3R)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [4-fluoro-3-[[(3R)-3-methylmorph…

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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) 2.35 3.27 -48.93 3 3 1 40 295.403 3 ↓
Mid Mid (pH 6-8) 2.35 5.71 -115.4 4 3 2 41 296.411 3 ↓

Analogs

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Popular Name: [4-fluoro-3-[[(3S)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [4-fluoro-3-[[(3S)-3-methylmorph…

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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) 2.35 3.35 -50.66 3 3 1 40 295.403 3 ↓
Mid Mid (pH 6-8) 2.35 5.58 -113.58 4 3 2 41 296.411 3 ↓

Analogs

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Popular Name: [3-[[(3R)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(3R)-3-methylmorpholin-4-yl…

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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) 2.24 3.31 -48.65 3 3 1 40 277.413 3 ↓
Mid Mid (pH 6-8) 2.24 5.88 -118.43 4 3 2 41 278.421 3 ↓

Analogs

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Popular Name: [3-[[(3S)-3-methylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(3S)-3-methylmorpholin-4-yl…

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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) 2.24 3.35 -49.44 3 3 1 40 277.413 3 ↓
Mid Mid (pH 6-8) 2.24 5.52 -117.05 4 3 2 41 278.421 3 ↓

Analogs

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Popular Name: 1-[3-[[(2R,5R)-2,5-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(2R,5R)-2,5-dimethylmorph…

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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) 2.97 5.82 -43.12 2 3 1 29 305.467 4 ↓
Mid Mid (pH 6-8) 2.97 7.98 -113.99 3 3 2 30 306.475 4 ↓

Analogs

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Popular Name: 1-[3-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(2S,5R)-2,5-dimethylmorph…

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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) 2.97 5.92 -42.97 2 3 1 29 305.467 4 ↓
Mid Mid (pH 6-8) 2.97 8.51 -112.14 3 3 2 30 306.475 4 ↓

Analogs

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Popular Name: [3-[[(2R,5R)-2,5-dimethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(2R,5R)-2,5-dimethylmorphol…

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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) 2.71 4.06 -50.64 3 3 1 40 309.43 3 ↓
Mid Mid (pH 6-8) 2.71 6.14 -117.64 4 3 2 41 310.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(2S,5R)-2,5-dimethylmorphol…

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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) 2.71 4.01 -48.94 3 3 1 40 309.43 3 ↓
Mid Mid (pH 6-8) 2.71 6.47 -116.3 4 3 2 41 310.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2R,5R)-2,5-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2R,5R)-2,5-dimethylmorphol…

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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 3.95 -49.21 3 3 1 40 291.44 3 ↓
Mid Mid (pH 6-8) 2.60 6.11 -120.71 4 3 2 41 292.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2S,5R)-2,5-dimethylmorphol…

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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 4.04 -49.09 3 3 1 40 291.44 3 ↓
Mid Mid (pH 6-8) 2.60 6.63 -119.26 4 3 2 41 292.448 3 ↓

Analogs

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Popular Name: 1-[3-[[(2R)-2-ethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(2R)-2-ethylmorpholin-4-y…

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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 6.15 -42.78 2 3 1 29 305.467 5 ↓
Mid Mid (pH 6-8) 3.15 8.82 -117.76 3 3 2 30 306.475 5 ↓

Analogs

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Popular Name: 1-[3-[[(2S)-2-ethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(2S)-2-ethylmorpholin-4-y…

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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 6.2 -43.5 2 3 1 29 305.467 5 ↓
Mid Mid (pH 6-8) 3.15 8.45 -116.94 3 3 2 30 306.475 5 ↓

Analogs

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Popular Name: [3-[[(2R)-2-ethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(2R)-2-ethylmorpholin-4-yl]…

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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 4.25 -48.71 3 3 1 40 309.43 4 ↓
Mid Mid (pH 6-8) 2.89 6.78 -121.47 4 3 2 41 310.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2S)-2-ethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(2S)-2-ethylmorpholin-4-yl]…

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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 4.39 -50.92 3 3 1 40 309.43 4 ↓
Mid Mid (pH 6-8) 2.89 6.62 -119.48 4 3 2 41 310.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2R)-2-ethylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2R)-2-ethylmorpholin-4-yl]…

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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) 2.77 4.28 -48.88 3 3 1 40 291.44 4 ↓
Mid Mid (pH 6-8) 2.77 6.95 -124.92 4 3 2 41 292.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2S)-2-ethylmorpholin-4-yl]methyl]benzothiophen-2-yl]methanamine [3-[[(2S)-2-ethylmorpholin-4-yl]…

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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) 2.77 4.33 -49.57 3 3 1 40 291.44 4 ↓
Mid Mid (pH 6-8) 2.77 6.58 -123.56 4 3 2 41 292.448 4 ↓

Analogs

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Popular Name: 1-[3-[[(3R)-3-ethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(3R)-3-ethylmorpholin-4-y…

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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 5.8 -42.68 2 3 1 29 305.467 5 ↓
Mid Mid (pH 6-8) 3.15 8.07 -110.02 3 3 2 30 306.475 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(3S)-3-ethylmorpholin-4-yl]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[(3S)-3-ethylmorpholin-4-y…

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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 5.87 -43.8 2 3 1 29 305.467 5 ↓
Mid Mid (pH 6-8) 3.15 8.02 -111.81 3 3 2 30 306.475 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3R)-3-ethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(3R)-3-ethylmorpholin-4-yl]…

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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 3.91 -49.51 3 3 1 40 309.43 4 ↓
Mid Mid (pH 6-8) 2.89 6.34 -116.97 4 3 2 41 310.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-fluoro-benzothiophen-2-yl]methanamine [3-[[(3S)-3-ethylmorpholin-4-yl]…

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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 4.01 -51.27 3 3 1 40 309.43 4 ↓
Mid Mid (pH 6-8) 2.89 6.21 -114.98 4 3 2 41 310.438 4 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 225070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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