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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3-pyridyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-2-(3-pyridyl)-1-[3-(trifluo…

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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 4.6 -8.03 1 3 0 42 283.249 5 ↓
Lo Low (pH 4.5-6) 2.64 5.06 -37.08 2 3 1 44 284.257 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3-pyridyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-2-(3-pyridyl)-1-[3-(trifluo…

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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 4.62 -7.59 1 3 0 42 283.249 5 ↓
Lo Low (pH 4.5-6) 2.64 5.08 -37.38 2 3 1 44 284.257 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3-pyridyl)-1-[3-(trifluoromethoxy)phenyl]ethanamine (1R)-2-(3-pyridyl)-1-[3-(trifluo…

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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) 0.94 5.08 -54.28 3 3 1 50 283.273 5 ↓
Hi High (pH 8-9.5) 0.94 4.73 -6.22 2 3 0 48 282.265 5 ↓
Lo Low (pH 4.5-6) 0.94 5.54 -115.03 4 3 2 51 284.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3-pyridyl)-1-[3-(trifluoromethoxy)phenyl]ethanamine (1S)-2-(3-pyridyl)-1-[3-(trifluo…

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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) 0.94 5.01 -51.14 3 3 1 50 283.273 5 ↓
Hi High (pH 8-9.5) 0.94 4.76 -5.88 2 3 0 48 282.265 5 ↓
Lo Low (pH 4.5-6) 0.94 5.47 -119.1 4 3 2 51 284.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-2-(3-pyridyl)-1-[3-(trifluoromethoxy)phenyl]ethanamine (1S)-N-methyl-2-(3-pyridyl)-1-[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) 3.19 6.64 -51.86 2 3 1 39 297.3 6 ↓
Hi High (pH 8-9.5) 3.19 5.62 -5.27 1 3 0 34 296.292 6 ↓
Lo Low (pH 4.5-6) 3.19 7.1 -106.05 3 3 2 40 298.308 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-2-(3-pyridyl)-1-[3-(trifluoromethoxy)phenyl]ethanamine (1R)-N-methyl-2-(3-pyridyl)-1-[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) 3.19 6.8 -47.86 2 3 1 39 297.3 6 ↓
Hi High (pH 8-9.5) 3.19 5.7 -5.04 1 3 0 34 296.292 6 ↓
Lo Low (pH 4.5-6) 3.19 7.26 -108.48 3 3 2 40 298.308 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethanol (1S)-1-(3-pyridyl)-2-(2,4,6-trim…

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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) 2.90 6.82 -6.66 1 2 0 33 241.334 3 ↓
Lo Low (pH 4.5-6) 2.90 7.3 -38.89 2 2 1 34 242.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethanol (1R)-1-(3-pyridyl)-2-(2,4,6-trim…

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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) 2.90 6.81 -6.61 1 2 0 33 241.334 3 ↓
Lo Low (pH 4.5-6) 2.90 7.27 -38.82 2 2 1 34 242.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethanamine (1S)-1-(3-pyridyl)-2-(2,4,6-trim…

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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) 1.20 7.2 -44.89 3 2 1 41 241.358 3 ↓
Mid Mid (pH 6-8) 1.20 6.99 -5.15 2 2 0 39 240.35 3 ↓
Lo Low (pH 4.5-6) 1.20 7.67 -110.76 4 2 2 42 242.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethanamine (1R)-1-(3-pyridyl)-2-(2,4,6-trim…

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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) 1.20 7.2 -44.91 3 2 1 41 241.358 3 ↓
Mid Mid (pH 6-8) 1.20 6.88 -5 2 2 0 39 240.35 3 ↓
Lo Low (pH 4.5-6) 1.20 7.66 -110.79 4 2 2 42 242.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethanamine (1S)-N-methyl-1-(3-pyridyl)-2-(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) 3.45 8.17 -45.31 2 2 1 29 255.385 4 ↓
Hi High (pH 8-9.5) 3.45 8.22 -4.73 1 2 0 25 254.377 4 ↓
Lo Low (pH 4.5-6) 3.45 8.64 -104.48 3 2 2 31 256.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethanamine (1R)-N-methyl-1-(3-pyridyl)-2-(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) 3.45 9.08 -39.11 2 2 1 29 255.385 4 ↓
Hi High (pH 8-9.5) 3.45 7.65 -4.4 1 2 0 25 254.377 4 ↓
Lo Low (pH 4.5-6) 3.45 9.58 -104.6 3 2 2 31 256.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-ethyl-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethanamine (1S)-N-ethyl-1-(3-pyridyl)-2-(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) 3.83 8.93 -43.4 2 2 1 29 269.412 5 ↓
Hi High (pH 8-9.5) 3.83 8.88 -4.12 1 2 0 25 268.404 5 ↓
Lo Low (pH 4.5-6) 3.83 9.39 -103.96 3 2 2 31 270.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethanamine (1R)-N-ethyl-1-(3-pyridyl)-2-(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) 3.83 9.87 -37.32 2 2 1 29 269.412 5 ↓
Hi High (pH 8-9.5) 3.83 9 -4.58 1 2 0 25 268.404 5 ↓
Lo Low (pH 4.5-6) 3.83 10.36 -104.51 3 2 2 31 270.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine N-[(1S)-1-(3-pyridyl)-2-(2,4,6-t…

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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) 4.33 9.68 -44.11 2 2 1 29 283.439 6 ↓
Hi High (pH 8-9.5) 4.33 9.63 -4.06 1 2 0 25 282.431 6 ↓
Lo Low (pH 4.5-6) 4.33 11.05 -105.11 3 2 2 31 284.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-pyridyl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine N-[(1R)-1-(3-pyridyl)-2-(2,4,6-t…

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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) 4.33 10.63 -37.86 2 2 1 29 283.439 6 ↓
Hi High (pH 8-9.5) 4.33 9.75 -4.53 1 2 0 25 282.431 6 ↓
Lo Low (pH 4.5-6) 4.33 11.12 -106.05 3 2 2 31 284.447 6 ↓

Analogs

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Popular Name: (1R)-1-(2,5-dimethylphenyl)-2-(3-pyridyl)ethanol (1R)-1-(2,5-dimethylphenyl)-2-(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) 2.52 6.06 -6.48 1 2 0 33 227.307 3 ↓
Lo Low (pH 4.5-6) 2.52 6.53 -35.51 2 2 1 34 228.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylphenyl)-2-(3-pyridyl)ethanol (1S)-1-(2,5-dimethylphenyl)-2-(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) 2.52 5.99 -6.75 1 2 0 33 227.307 3 ↓
Lo Low (pH 4.5-6) 2.52 6.44 -35.03 2 2 1 34 228.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylphenyl)-2-(3-pyridyl)ethanamine (1R)-1-(2,5-dimethylphenyl)-2-(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) 0.82 6.51 -47.88 3 2 1 41 227.331 3 ↓
Hi High (pH 8-9.5) 0.82 6.2 -4.84 2 2 0 39 226.323 3 ↓
Lo Low (pH 4.5-6) 0.82 6.98 -109.43 4 2 2 42 228.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylphenyl)-2-(3-pyridyl)ethanamine (1S)-1-(2,5-dimethylphenyl)-2-(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) 0.82 6.37 -45.23 3 2 1 41 227.331 3 ↓
Hi High (pH 8-9.5) 0.82 6.05 -5.01 2 2 0 39 226.323 3 ↓
Lo Low (pH 4.5-6) 0.82 6.84 -113.01 4 2 2 42 228.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylphenyl)-N-methyl-2-(3-pyridyl)ethanamine (1R)-1-(2,5-dimethylphenyl)-N-me…

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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) 3.07 8.16 -41.73 2 2 1 29 241.358 4 ↓
Hi High (pH 8-9.5) 3.07 7.36 -4.58 1 2 0 25 240.35 4 ↓
Lo Low (pH 4.5-6) 3.07 8.63 -102.91 3 2 2 31 242.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylphenyl)-N-methyl-2-(3-pyridyl)ethanamine (1S)-1-(2,5-dimethylphenyl)-N-me…

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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) 3.07 7.91 -44.61 2 2 1 29 241.358 4 ↓
Hi High (pH 8-9.5) 3.07 7.05 -4.9 1 2 0 25 240.35 4 ↓
Lo Low (pH 4.5-6) 3.07 8.38 -97.28 3 2 2 31 242.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylphenyl)-N-ethyl-2-(3-pyridyl)ethanamine (1S)-1-(2,5-dimethylphenyl)-N-et…

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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 8.77 -42.41 2 2 1 29 255.385 5 ↓
Hi High (pH 8-9.5) 3.45 8.22 -4.28 1 2 0 25 254.377 5 ↓
Lo Low (pH 4.5-6) 3.45 9.23 -96.18 3 2 2 31 256.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylphenyl)-N-ethyl-2-(3-pyridyl)ethanamine (1R)-1-(2,5-dimethylphenyl)-N-et…

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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 8.93 -39.59 2 2 1 29 255.385 5 ↓
Hi High (pH 8-9.5) 3.45 7.99 -4.35 1 2 0 25 254.377 5 ↓
Lo Low (pH 4.5-6) 3.45 9.4 -101.71 3 2 2 31 256.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethylphenyl)-2-(3-pyridyl)ethyl]propan-1-amine N-[(1S)-1-(2,5-dimethylphenyl)-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) 3.95 9.59 -37.98 2 2 1 29 269.412 6 ↓
Hi High (pH 8-9.5) 3.95 8.97 -4.16 1 2 0 25 268.404 6 ↓
Lo Low (pH 4.5-6) 3.95 10.06 -106.06 3 2 2 31 270.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethylphenyl)-2-(3-pyridyl)ethyl]propan-1-amine N-[(1R)-1-(2,5-dimethylphenyl)-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) 3.95 9.69 -40.28 2 2 1 29 269.412 6 ↓
Hi High (pH 8-9.5) 3.95 8.75 -4.28 1 2 0 25 268.404 6 ↓
Lo Low (pH 4.5-6) 3.95 10.16 -103.44 3 2 2 31 270.42 6 ↓

Analogs

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Popular Name: (1R)-1-(3,4-dimethylphenyl)-2-(3-pyridyl)ethanol (1R)-1-(3,4-dimethylphenyl)-2-(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) 2.52 6.03 -6.75 1 2 0 33 227.307 3 ↓
Lo Low (pH 4.5-6) 2.52 6.5 -34.41 2 2 1 34 228.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-dimethylphenyl)-2-(3-pyridyl)ethanol (1S)-1-(3,4-dimethylphenyl)-2-(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) 2.52 6.05 -6.76 1 2 0 33 227.307 3 ↓
Lo Low (pH 4.5-6) 2.52 6.5 -34.25 2 2 1 34 228.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dimethylphenyl)-2-(3-pyridyl)ethanamine (1R)-1-(3,4-dimethylphenyl)-2-(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) 0.82 6.51 -47.61 3 2 1 41 227.331 3 ↓
Hi High (pH 8-9.5) 0.82 6.17 -5.25 2 2 0 39 226.323 3 ↓
Lo Low (pH 4.5-6) 0.82 6.98 -107.68 4 2 2 42 228.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-dimethylphenyl)-2-(3-pyridyl)ethanamine (1S)-1-(3,4-dimethylphenyl)-2-(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) 0.82 6.44 -44.81 3 2 1 41 227.331 3 ↓
Hi High (pH 8-9.5) 0.82 6.2 -5.05 2 2 0 39 226.323 3 ↓
Lo Low (pH 4.5-6) 0.82 6.91 -111.28 4 2 2 42 228.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dimethylphenyl)-N-methyl-2-(3-pyridyl)ethanamine (1R)-1-(3,4-dimethylphenyl)-N-me…

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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) 3.07 8.23 -41.71 2 2 1 29 241.358 4 ↓
Hi High (pH 8-9.5) 3.07 7.11 -4.65 1 2 0 25 240.35 4 ↓
Lo Low (pH 4.5-6) 3.07 8.7 -101.53 3 2 2 31 242.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-dimethylphenyl)-N-methyl-2-(3-pyridyl)ethanamine (1S)-1-(3,4-dimethylphenyl)-N-me…

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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) 3.07 8.05 -44.98 2 2 1 29 241.358 4 ↓
Hi High (pH 8-9.5) 3.07 7.11 -4.71 1 2 0 25 240.35 4 ↓
Lo Low (pH 4.5-6) 3.07 8.51 -99.37 3 2 2 31 242.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-dimethylphenyl)-N-ethyl-2-(3-pyridyl)ethanamine (1S)-1-(3,4-dimethylphenyl)-N-et…

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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 8.88 -43.33 2 2 1 29 255.385 5 ↓
Lo Low (pH 4.5-6) 3.45 9.36 -99.55 3 2 2 31 256.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dimethylphenyl)-N-ethyl-2-(3-pyridyl)ethanamine (1R)-1-(3,4-dimethylphenyl)-N-et…

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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 9.06 -39.82 2 2 1 29 255.385 5 ↓
Lo Low (pH 4.5-6) 3.45 9.53 -100.58 3 2 2 31 256.393 5 ↓

Analogs

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Popular Name: N-[(1S)-1-(3,4-dimethylphenyl)-2-(3-pyridyl)ethyl]propan-1-amine N-[(1S)-1-(3,4-dimethylphenyl)-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) 3.95 9.63 -44.14 2 2 1 29 269.412 6 ↓
Lo Low (pH 4.5-6) 3.95 10.1 -101.05 3 2 2 31 270.42 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(3,4-dimethylphenyl)-2-(3-pyridyl)ethyl]propan-1-amine N-[(1R)-1-(3,4-dimethylphenyl)-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) 3.95 9.82 -40.57 2 2 1 29 269.412 6 ↓
Lo Low (pH 4.5-6) 3.95 10.29 -102.3 3 2 2 31 270.42 6 ↓

Analogs

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Popular Name: (1R)-1-(2,3-dimethylphenyl)-2-(3-pyridyl)ethanol (1R)-1-(2,3-dimethylphenyl)-2-(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) 2.49 5.95 -6.6 1 2 0 33 227.307 3 ↓
Lo Low (pH 4.5-6) 2.49 6.41 -35.7 2 2 1 34 228.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dimethylphenyl)-2-(3-pyridyl)ethanol (1S)-1-(2,3-dimethylphenyl)-2-(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) 2.49 5.87 -6.9 1 2 0 33 227.307 3 ↓
Lo Low (pH 4.5-6) 2.49 6.33 -34.98 2 2 1 34 228.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dimethylphenyl)-2-(3-pyridyl)ethanamine (1R)-1-(2,3-dimethylphenyl)-2-(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) 0.80 6.39 -47.77 3 2 1 41 227.331 3 ↓
Hi High (pH 8-9.5) 0.80 6.09 -4.84 2 2 0 39 226.323 3 ↓
Lo Low (pH 4.5-6) 0.80 6.86 -109.2 4 2 2 42 228.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dimethylphenyl)-2-(3-pyridyl)ethanamine (1S)-1-(2,3-dimethylphenyl)-2-(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) 0.80 6.25 -45.19 3 2 1 41 227.331 3 ↓
Hi High (pH 8-9.5) 0.80 5.94 -5.08 2 2 0 39 226.323 3 ↓
Lo Low (pH 4.5-6) 0.80 6.71 -112.66 4 2 2 42 228.339 3 ↓

Analogs

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Popular Name: (1R)-1-(2,3-dimethylphenyl)-N-methyl-2-(3-pyridyl)ethanamine (1R)-1-(2,3-dimethylphenyl)-N-me…

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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) 3.05 8.04 -41.68 2 2 1 29 241.358 4 ↓
Hi High (pH 8-9.5) 3.05 7.26 -4.68 1 2 0 25 240.35 4 ↓
Lo Low (pH 4.5-6) 3.05 8.51 -102.77 3 2 2 31 242.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dimethylphenyl)-N-methyl-2-(3-pyridyl)ethanamine (1S)-1-(2,3-dimethylphenyl)-N-me…

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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) 3.05 7.81 -44.71 2 2 1 29 241.358 4 ↓
Hi High (pH 8-9.5) 3.05 6.94 -4.96 1 2 0 25 240.35 4 ↓
Lo Low (pH 4.5-6) 3.05 8.27 -97.24 3 2 2 31 242.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dimethylphenyl)-N-ethyl-2-(3-pyridyl)ethanamine (1S)-1-(2,3-dimethylphenyl)-N-et…

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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) 3.42 8.65 -42.57 2 2 1 29 255.385 5 ↓
Hi High (pH 8-9.5) 3.42 8.11 -4.39 1 2 0 25 254.377 5 ↓
Lo Low (pH 4.5-6) 3.42 9.12 -96.14 3 2 2 31 256.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dimethylphenyl)-N-ethyl-2-(3-pyridyl)ethanamine (1R)-1-(2,3-dimethylphenyl)-N-et…

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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) 3.42 8.81 -39.59 2 2 1 29 255.385 5 ↓
Hi High (pH 8-9.5) 3.42 7.89 -4.4 1 2 0 25 254.377 5 ↓
Lo Low (pH 4.5-6) 3.42 9.28 -101.61 3 2 2 31 256.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dimethylphenyl)-2-(3-pyridyl)ethyl]propan-1-amine N-[(1S)-1-(2,3-dimethylphenyl)-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) 3.93 9.48 -38.03 2 2 1 29 269.412 6 ↓
Hi High (pH 8-9.5) 3.93 8.86 -4.29 1 2 0 25 268.404 6 ↓
Lo Low (pH 4.5-6) 3.93 9.87 -97.67 3 2 2 31 270.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dimethylphenyl)-2-(3-pyridyl)ethyl]propan-1-amine N-[(1R)-1-(2,3-dimethylphenyl)-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) 3.93 9.57 -40.26 2 2 1 29 269.412 6 ↓
Hi High (pH 8-9.5) 3.93 8.64 -4.35 1 2 0 25 268.404 6 ↓
Lo Low (pH 4.5-6) 3.93 10.04 -103.36 3 2 2 31 270.42 6 ↓

Analogs

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Popular Name: (1R)-1-(4-tert-butylphenyl)-2-(3-pyridyl)ethanol (1R)-1-(4-tert-butylphenyl)-2-(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) 3.40 7.14 -6.33 1 2 0 33 255.361 4 ↓
Lo Low (pH 4.5-6) 3.40 7.6 -34.11 2 2 1 34 256.369 4 ↓

Analogs

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Popular Name: (1S)-1-(4-tert-butylphenyl)-2-(3-pyridyl)ethanol (1S)-1-(4-tert-butylphenyl)-2-(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) 3.40 7.15 -6.33 1 2 0 33 255.361 4 ↓
Lo Low (pH 4.5-6) 3.40 7.61 -33.89 2 2 1 34 256.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-tert-butylphenyl)-2-(3-pyridyl)ethanamine (1R)-1-(4-tert-butylphenyl)-2-(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) 1.70 7.62 -47.84 3 2 1 41 255.385 4 ↓
Hi High (pH 8-9.5) 1.70 7.31 -4.46 2 2 0 39 254.377 4 ↓
Lo Low (pH 4.5-6) 1.70 8.08 -107.79 4 2 2 42 256.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-tert-butylphenyl)-2-(3-pyridyl)ethanamine (1S)-1-(4-tert-butylphenyl)-2-(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) 1.70 7.55 -44.91 3 2 1 41 255.385 4 ↓
Hi High (pH 8-9.5) 1.70 7.22 -4.47 2 2 0 39 254.377 4 ↓
Lo Low (pH 4.5-6) 1.70 8.01 -111.44 4 2 2 42 256.393 4 ↓

Parameters Provided:

ring.id = 8182
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 = 8182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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