UCSF
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Analogs

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Popular Name: (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-ethanamine (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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 7.39 -122.78 4 2 2 32 224.392 3 ↓
Mid Mid (pH 6-8) 2.36 7.03 -30.51 3 2 1 30 223.384 3 ↓

Analogs

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Popular Name: (1R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-ethanamine (1R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8…

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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 7.52 -123.51 4 2 2 32 224.392 3 ↓
Mid Mid (pH 6-8) 2.36 7.14 -30.83 3 2 1 30 223.384 3 ↓

Analogs

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Popular Name: (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-ethanol (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 2.85 6.39 -34.07 2 2 1 25 224.368 3 ↓

Analogs

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Popular Name: (1R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-ethanol (1R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8…

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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) 2.85 6.77 -34.54 2 2 1 25 224.368 3 ↓

Analogs

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Popular Name: (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-N-methyl-ethanamine (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.27 8.81 -110.04 3 2 2 21 238.419 4 ↓
Mid Mid (pH 6-8) 3.27 7.71 -30.34 2 2 1 16 237.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-N-methyl-ethanamine (1S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.27 8.95 -111.69 3 2 2 21 238.419 4 ↓
Mid Mid (pH 6-8) 3.27 7.7 -31.69 2 2 1 16 237.411 4 ↓

Analogs

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Popular Name: (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-N-ethyl-ethanamine (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.65 9.48 -116.61 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.65 8.31 -30.52 2 2 1 16 251.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-N-ethyl-ethanamine (1S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.65 9.78 -112.28 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.65 8.66 -30.48 2 2 1 16 251.438 5 ↓

Analogs

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Popular Name: N-[(1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-ethyl]propan-1-a N-[(1R)-2-[(4aS,8aS)-3,4,4a,5,6,…

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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) 4.15 10.24 -118.83 3 2 2 21 266.473 6 ↓
Hi High (pH 8-9.5) 4.15 8.32 -32.62 2 2 1 20 265.465 6 ↓
Hi High (pH 8-9.5) 4.15 9.07 -30.92 2 2 1 16 265.465 6 ↓

Analogs

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Popular Name: N-[(1S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-cyclopropyl-ethyl]propan-1-a N-[(1S)-2-[(4aS,8aS)-3,4,4a,5,6,…

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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) 4.15 10.54 -114.21 3 2 2 21 266.473 6 ↓
Hi High (pH 8-9.5) 4.15 8.58 -35.71 2 2 1 20 265.465 6 ↓
Hi High (pH 8-9.5) 4.15 9.4 -30.91 2 2 1 16 265.465 6 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(methylamino)prop (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.13 8.33 -38.05 2 3 1 40 262.421 4 ↓
Hi High (pH 8-9.5) 3.13 6.37 -6.26 1 3 0 39 261.413 4 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(methylamino)prop (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.13 7.29 -37.85 2 3 1 40 262.421 4 ↓
Hi High (pH 8-9.5) 3.13 8.05 -3.17 1 3 0 39 261.413 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(isopropylamino)p (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.80 9.47 -38.32 2 3 1 40 290.475 5 ↓
Hi High (pH 8-9.5) 3.80 7.09 -3.89 1 3 0 39 289.467 5 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(isopropylamino)p (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.80 9.66 -41.35 2 3 1 40 290.475 5 ↓
Hi High (pH 8-9.5) 3.80 7.76 -2.5 1 3 0 39 289.467 5 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-2-cyclopropyl-propanenitr (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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 6.9 -38.02 3 3 1 54 248.394 3 ↓
Hi High (pH 8-9.5) 2.75 5.06 -4.54 2 3 0 53 247.386 3 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-2-cyclopropyl-propanenitr (2R)-3-[(4aS,8aR)-3,4,4a,5,6,7,8…

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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 6.83 -39.55 3 3 1 54 248.394 3 ↓
Hi High (pH 8-9.5) 2.75 4.92 -5.35 2 3 0 53 247.386 3 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(ethylamino)propa (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.50 9.17 -38.23 2 3 1 40 276.448 5 ↓
Hi High (pH 8-9.5) 3.50 7.21 -6.25 1 3 0 39 275.44 5 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(ethylamino)propa (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.50 9.08 -41.58 2 3 1 40 276.448 5 ↓
Hi High (pH 8-9.5) 3.50 7.29 -2.84 1 3 0 39 275.44 5 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(propylamino)prop (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 4.00 10.17 -39.48 2 3 1 40 290.475 6 ↓
Hi High (pH 8-9.5) 4.00 8.6 -5.8 1 3 0 39 289.467 6 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(propylamino)prop (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 4.00 9.84 -42.15 2 3 1 40 290.475 6 ↓
Hi High (pH 8-9.5) 4.00 8.04 -2.85 1 3 0 39 289.467 6 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(ethylamino)propa (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 0.98 9.7 -64.98 3 4 1 61 295.447 6 ↓
Hi High (pH 8-9.5) 0.98 9.58 -38.42 2 4 0 57 294.439 6 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(ethylamino)propa (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 0.98 9.92 -64.08 3 4 1 61 295.447 6 ↓
Hi High (pH 8-9.5) 0.98 10.02 -33.2 2 4 0 57 294.439 6 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-2-cyclopropyl-propanamide (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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 3.59 -42.2 5 4 1 74 266.409 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-2-cyclopropyl-propanamide (2S)-3-[(4aS,8aR)-3,4,4a,5,6,7,8…

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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 3.91 -42.88 5 4 1 74 266.409 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) 2.83 7.37 -36.69 3 4 1 57 281.42 5 ↓
Hi High (pH 8-9.5) 2.83 5.48 -3.54 2 4 0 56 280.412 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) 2.83 7.79 -33.53 3 4 1 57 281.42 5 ↓
Hi High (pH 8-9.5) 2.83 6.1 -3.42 2 4 0 56 280.412 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) 3.21 8.89 -32.62 3 4 1 57 295.447 6 ↓
Hi High (pH 8-9.5) 3.21 7.04 -3.31 2 4 0 56 294.439 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) 3.21 8.5 -34.76 3 4 1 57 295.447 6 ↓
Hi High (pH 8-9.5) 3.21 7.1 -4.29 2 4 0 56 294.439 6 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(ethylamino)propa (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 2.45 6.14 -37.4 4 4 1 60 294.463 6 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(ethylamino)propa (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 2.45 6.94 -36.64 4 4 1 60 294.463 6 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(methylamino)prop (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 2.07 5.57 -39.07 4 4 1 60 280.436 5 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(methylamino)prop (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 2.07 6.13 -36.65 4 4 1 60 280.436 5 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-2-cyclopropyl-propanoic (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 0.23 7.61 -78.54 4 4 1 72 267.393 4 ↓
Mid Mid (pH 6-8) 0.23 7.38 -44.26 3 4 0 71 266.385 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-2-cyclopropyl-propanoic (2S)-3-[(4aS,8aR)-3,4,4a,5,6,7,8…

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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) 0.23 8.12 -72.63 4 4 1 72 267.393 4 ↓
Mid Mid (pH 6-8) 0.23 7.88 -36.89 3 4 0 71 266.385 4 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(methylamino)prop (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 0.61 8.98 -67.57 3 4 1 61 281.42 5 ↓
Mid Mid (pH 6-8) 0.61 7.8 -32.11 2 4 0 57 280.412 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyclopropyl-2-(methylamino)prop (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 0.61 9.14 -66.56 3 4 1 61 281.42 5 ↓
Mid Mid (pH 6-8) 0.61 8.03 -35.51 2 4 0 57 280.412 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) 3.20 7.73 -31.37 2 4 1 43 295.447 6 ↓
Hi High (pH 8-9.5) 3.20 6.7 -4.81 1 4 0 42 294.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 3.20 9.67 -32.25 2 4 1 43 295.447 6 ↓
Hi High (pH 8-9.5) 3.20 6.83 -3.47 1 4 0 42 294.439 6 ↓

Parameters Provided:

ring.id = 243875
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 = 243875 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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