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Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine (1R)-1-cyclopropyl-2-(3,4-dihydr…

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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) 1.47 5.38 -39.93 3 2 1 31 217.336 3 ↓
Mid Mid (pH 6-8) 1.47 7.36 -127.13 4 2 2 32 218.344 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine (1S)-1-cyclopropyl-2-(3,4-dihydr…

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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) 1.47 5.6 -39.71 3 2 1 31 217.336 3 ↓
Mid Mid (pH 6-8) 1.47 7.54 -126.92 4 2 2 32 218.344 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol (1R)-1-cyclopropyl-2-(3,4-dihydr…

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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) 1.96 6.61 -37.22 2 2 1 25 218.32 3 ↓
Hi High (pH 8-9.5) 1.96 4.3 -4.02 1 2 0 23 217.312 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol (1S)-1-cyclopropyl-2-(3,4-dihydr…

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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) 1.96 6.8 -37.74 2 2 1 25 218.32 3 ↓
Hi High (pH 8-9.5) 1.96 4.45 -4.1 1 2 0 23 217.312 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-ethanamine (1R)-1-cyclopropyl-2-(3,4-dihydr…

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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 6.71 -39.73 2 2 1 20 231.363 4 ↓
Mid Mid (pH 6-8) 2.38 8.76 -115.54 3 2 2 21 232.371 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-ethanamine (1S)-1-cyclopropyl-2-(3,4-dihydr…

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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 8.89 -35.44 2 2 1 20 231.363 4 ↓
Mid Mid (pH 6-8) 2.38 8.86 -120.25 3 2 2 21 232.371 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-ethanamine (1R)-1-cyclopropyl-2-(3,4-dihydr…

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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 8.05 -38.47 2 2 1 20 245.39 5 ↓
Mid Mid (pH 6-8) 2.75 9.97 -117.6 3 2 2 21 246.398 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-ethanamine (1S)-1-cyclopropyl-2-(3,4-dihydr…

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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 9.74 -34.16 2 2 1 20 245.39 5 ↓
Mid Mid (pH 6-8) 2.75 9.7 -119.45 3 2 2 21 246.398 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-(3,4-dih…

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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) 3.25 8.8 -39.23 2 2 1 20 259.417 6 ↓
Mid Mid (pH 6-8) 3.25 10.72 -119.59 3 2 2 21 260.425 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-(3,4-dih…

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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) 3.25 10.5 -34.86 2 2 1 20 259.417 6 ↓
Mid Mid (pH 6-8) 3.25 10.45 -121.56 3 2 2 21 260.425 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine (1R)-1-cyclopropyl-2-(6,7-dimeth…

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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) 1.09 4.55 -46.18 3 4 1 49 277.388 5 ↓
Mid Mid (pH 6-8) 1.09 6.55 -136.45 4 4 2 51 278.396 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine (1S)-1-cyclopropyl-2-(6,7-dimeth…

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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) 1.09 4.8 -45.81 3 4 1 49 277.388 5 ↓
Mid Mid (pH 6-8) 1.09 6.72 -136.31 4 4 2 51 278.396 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-ethanamine (1R)-1-cyclopropyl-2-(6,7-dimeth…

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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 6.33 -45.87 2 4 1 38 291.415 6 ↓
Mid Mid (pH 6-8) 2.00 8.33 -125.8 3 4 2 40 292.423 6 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-ethanamine (1S)-1-cyclopropyl-2-(6,7-dimeth…

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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 8.09 -41.44 2 4 1 38 291.415 6 ↓
Mid Mid (pH 6-8) 2.00 8.05 -129.58 3 4 2 40 292.423 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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) 2.23 7.44 -42.27 2 3 1 40 256.373 4 ↓
Mid Mid (pH 6-8) 2.23 7.76 -6.61 1 3 0 39 255.365 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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) 2.23 8.46 -43.85 2 3 1 40 256.373 4 ↓
Mid Mid (pH 6-8) 2.23 7.82 -4.92 1 3 0 39 255.365 4 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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 8.79 -41.18 2 3 1 40 284.427 5 ↓
Mid Mid (pH 6-8) 2.90 9.2 -6.08 1 3 0 39 283.419 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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 8.77 -40.52 2 3 1 40 284.427 5 ↓
Mid Mid (pH 6-8) 2.90 7.36 -8 1 3 0 39 283.419 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(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) 1.86 4.73 -6.84 2 3 0 53 241.338 3 ↓
Mid Mid (pH 6-8) 1.86 6.3 -45.11 3 3 1 54 242.346 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-(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) 1.86 5.73 -8.6 2 3 0 53 241.338 3 ↓
Mid Mid (pH 6-8) 1.86 6.99 -41.8 3 3 1 54 242.346 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(ethylamino)propanenitrile (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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 8.31 -42.51 2 3 1 40 270.4 5 ↓
Mid Mid (pH 6-8) 2.61 8.6 -6.66 1 3 0 39 269.392 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(ethylamino)propanenitrile (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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 9.26 -43.87 2 3 1 40 270.4 5 ↓
Mid Mid (pH 6-8) 2.61 8.7 -4.65 1 3 0 39 269.392 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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) 3.11 9.06 -43.04 2 3 1 40 284.427 6 ↓
Mid Mid (pH 6-8) 3.11 9.35 -6.73 1 3 0 39 283.419 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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) 3.11 10.02 -44.46 2 3 1 40 284.427 6 ↓
Mid Mid (pH 6-8) 3.11 9.46 -4.65 1 3 0 39 283.419 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanol (1R)-1-cyclopropyl-2-(6,7-dimeth…

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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) 1.58 5.8 -44.37 2 4 1 43 278.372 5 ↓
Hi High (pH 8-9.5) 1.58 3.49 -7.84 1 4 0 42 277.364 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanol (1S)-1-cyclopropyl-2-(6,7-dimeth…

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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) 1.58 5.98 -45 2 4 1 43 278.372 5 ↓
Hi High (pH 8-9.5) 1.58 3.64 -7.92 1 4 0 42 277.364 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(ethylamino)propanoic (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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) 0.09 8.18 -35.28 2 4 0 60 288.391 6 ↓
Hi High (pH 8-9.5) 0.09 7.05 -48.2 1 4 -1 55 287.383 6 ↓
Hi High (pH 8-9.5) 0.09 9.17 -34.7 2 4 0 57 288.391 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(ethylamino)propanoic (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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) 0.09 10.08 -36.57 2 4 0 60 288.391 6 ↓
Hi High (pH 8-9.5) 0.09 9.9 -33.69 2 4 0 57 288.391 6 ↓
Hi High (pH 8-9.5) 0.09 9.21 -50.16 1 4 -1 55 287.383 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (2S)-2-amino-2-cyclopropyl-3-(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 2.19 -47.37 5 4 1 74 260.361 4 ↓
Mid Mid (pH 6-8) 0.80 3.78 -44.74 5 4 1 74 260.361 4 ↓
Mid Mid (pH 6-8) 0.80 1.94 -7.43 4 4 0 72 259.353 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (2R)-2-amino-2-cyclopropyl-3-(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 2.74 -52.69 5 4 1 74 260.361 4 ↓
Mid Mid (pH 6-8) 0.80 4.19 -34.71 5 4 1 74 260.361 4 ↓
Mid Mid (pH 6-8) 0.80 2.3 -9.24 4 4 0 72 259.353 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 8.16 -35.63 3 4 1 57 275.372 5 ↓
Mid Mid (pH 6-8) 1.93 5.6 -5.15 2 4 0 56 274.364 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 7.55 -37.77 3 4 1 57 275.372 5 ↓
Mid Mid (pH 6-8) 1.93 6.27 -5.22 2 4 0 56 274.364 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.31 9.09 -35.35 3 4 1 57 289.399 6 ↓
Mid Mid (pH 6-8) 2.31 6.92 -40.29 3 4 1 57 289.399 6 ↓
Mid Mid (pH 6-8) 2.31 6.53 -4.99 2 4 0 56 288.391 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.31 8.47 -37.52 3 4 1 57 289.399 6 ↓
Mid Mid (pH 6-8) 2.31 7.2 -5 2 4 0 56 288.391 6 ↓
Mid Mid (pH 6-8) 2.31 7.44 -48.06 3 4 1 57 289.399 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(ethylamino)propanamide (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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) 1.55 5.95 -46.46 4 4 1 63 288.415 6 ↓
Hi High (pH 8-9.5) 1.55 4.75 -7.92 3 4 0 58 287.407 6 ↓
Lo Low (pH 4.5-6) 1.55 5.17 -37.5 4 4 1 60 288.415 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(ethylamino)propanamide (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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) 1.55 4.27 -40.12 4 4 1 63 288.415 6 ↓
Hi High (pH 8-9.5) 1.55 4.72 -7.21 3 4 0 58 287.407 6 ↓
Lo Low (pH 4.5-6) 1.55 6.78 -39.46 4 4 1 60 288.415 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)propanamide (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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) 1.18 4.25 -45.53 4 4 1 63 274.388 5 ↓
Hi High (pH 8-9.5) 1.18 3.32 -8.4 3 4 0 58 273.38 5 ↓
Mid Mid (pH 6-8) 1.18 4.33 -32.44 4 4 1 60 274.388 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)propanamide (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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) 1.18 4.11 -49.33 4 4 1 63 274.388 5 ↓
Hi High (pH 8-9.5) 1.18 3.84 -7.88 3 4 0 58 273.38 5 ↓
Mid Mid (pH 6-8) 1.18 6.06 -35.16 4 4 1 60 274.388 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic (2S)-2-amino-2-cyclopropyl-3-(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) -0.66 6.06 -38.09 3 4 0 71 260.337 4 ↓
Hi High (pH 8-9.5) -0.66 5.73 -52.63 2 4 -1 69 259.329 4 ↓
Mid Mid (pH 6-8) -0.66 7.57 -38.31 3 4 0 71 260.337 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic (2R)-2-amino-2-cyclopropyl-3-(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) -0.66 6.19 -35.72 3 4 0 71 260.337 4 ↓
Hi High (pH 8-9.5) -0.66 6.19 -50.21 2 4 -1 69 259.329 4 ↓
Mid Mid (pH 6-8) -0.66 7.77 -37.21 3 4 0 71 260.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)propanoic (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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) -0.29 7.17 -38.06 2 4 0 60 274.364 5 ↓
Hi High (pH 8-9.5) -0.29 8.28 -34.6 2 4 0 57 274.364 5 ↓
Hi High (pH 8-9.5) -0.29 6.15 -47.59 1 4 -1 55 273.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)propanoic (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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) -0.29 7.42 -37.68 2 4 0 60 274.364 5 ↓
Hi High (pH 8-9.5) -0.29 9.06 -33.77 2 4 0 57 274.364 5 ↓
Hi High (pH 8-9.5) -0.29 8.47 -49.55 1 4 -1 55 273.356 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 7.9 -34.78 2 4 1 43 289.399 6 ↓
Mid Mid (pH 6-8) 2.31 6.91 -6.99 1 4 0 42 288.391 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 9.63 -38.26 2 4 0 43 289.399 6 ↓
Mid Mid (pH 6-8) 2.31 7.61 -4.89 1 4 0 42 288.391 6 ↓

Parameters Provided:

ring.id = 243622
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 = 243622 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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