UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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) 2.25 7.37 -119.92 4 2 2 32 224.392 3 ↓
Hi High (pH 8-9.5) 2.25 5.54 -38.08 3 2 1 31 223.384 3 ↓
Mid Mid (pH 6-8) 2.25 7.05 -31.32 3 2 1 30 223.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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) 2.25 6.94 -121.27 4 2 2 32 224.392 3 ↓
Hi High (pH 8-9.5) 2.25 5.14 -37.51 3 2 1 31 223.384 3 ↓
Mid Mid (pH 6-8) 2.25 6.6 -31.78 3 2 1 30 223.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-ethanamine (1R)-2-[(4aR,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) 2.25 6.92 -121.05 4 2 2 32 224.392 3 ↓
Hi High (pH 8-9.5) 2.25 5.1 -37.66 3 2 1 31 223.384 3 ↓
Mid Mid (pH 6-8) 2.25 6.58 -32.02 3 2 1 30 223.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-ethanamine (1R)-2-[(4aR,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) 2.25 7.07 -113.91 4 2 2 32 224.392 3 ↓
Hi High (pH 8-9.5) 2.25 5.09 -41.8 3 2 1 31 223.384 3 ↓
Mid Mid (pH 6-8) 2.25 6.74 -30.66 3 2 1 30 223.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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) 2.74 6.63 -31.45 2 2 1 25 224.368 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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) 2.74 7.05 -30.46 2 2 1 25 224.368 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-ethanol (1R)-2-[(4aR,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) 2.74 6.19 -32.12 2 2 1 25 224.368 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-ethanol (1R)-2-[(4aR,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) 2.74 6.92 -31.44 2 2 1 25 224.368 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-N-methyl-ethanamine (1R)-2-[(4aR,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) 3.16 8.78 -107.46 3 2 2 21 238.419 4 ↓
Hi High (pH 8-9.5) 3.16 6.82 -36.42 2 2 1 20 237.411 4 ↓
Mid Mid (pH 6-8) 3.16 7.58 -30.57 2 2 1 16 237.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-N-methyl-ethanamine (1S)-2-[(4aR,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) 3.16 8.89 -113.47 3 2 2 21 238.419 4 ↓
Hi High (pH 8-9.5) 3.16 8.99 -34.06 2 2 1 20 237.411 4 ↓
Mid Mid (pH 6-8) 3.16 7.97 -27.85 2 2 1 16 237.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-N-ethyl-ethanamine (1R)-2-[(4aR,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) 3.53 9.64 -108.09 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.53 8.52 -30.91 2 2 1 16 251.438 5 ↓
Hi High (pH 8-9.5) 3.53 7.67 -34.9 2 2 1 20 251.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-N-ethyl-ethanamine (1S)-2-[(4aR,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) 3.53 9.73 -112.38 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.53 9.83 -32.38 2 2 1 20 251.438 5 ↓
Hi High (pH 8-9.5) 3.53 8.9 -28.09 2 2 1 16 251.438 5 ↓

Analogs

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Popular Name: N-[(1R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-ethyl]propan-1-amin N-[(1R)-2-[(4aR,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) 4.04 10.39 -110 3 2 2 21 266.473 6 ↓
Hi High (pH 8-9.5) 4.04 8.42 -35.67 2 2 1 20 265.465 6 ↓
Hi High (pH 8-9.5) 4.04 9.27 -31.12 2 2 1 16 265.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropyl-ethyl]propan-1-amin N-[(1S)-2-[(4aR,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) 4.04 10.48 -114.44 3 2 2 21 266.473 6 ↓
Hi High (pH 8-9.5) 4.04 10.59 -33.01 2 2 1 20 265.465 6 ↓
Hi High (pH 8-9.5) 4.04 9.66 -28.36 2 2 1 16 265.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(methylamino)propane (2S)-3-[(4aR,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) 3.01 7.5 -34.76 2 3 1 40 262.421 4 ↓
Hi High (pH 8-9.5) 3.01 7.78 -3.59 1 3 0 39 261.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(methylamino)propane (2R)-3-[(4aR,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) 3.01 8.35 -33.97 2 3 1 40 262.421 4 ↓
Hi High (pH 8-9.5) 3.01 6.58 -3.51 1 3 0 39 261.413 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(isopropylamino)prop (2S)-3-[(4aR,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) 3.69 8.7 -34.78 2 3 1 40 290.475 5 ↓
Hi High (pH 8-9.5) 3.69 6.79 -3.96 1 3 0 39 289.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(isopropylamino)prop (2R)-3-[(4aR,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) 3.69 8.5 -30.54 2 3 1 40 290.475 5 ↓
Hi High (pH 8-9.5) 3.69 7.52 -4.91 1 3 0 39 289.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropyl-propanenitrile (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) 2.64 6.69 -38.45 3 3 1 54 248.394 3 ↓
Hi High (pH 8-9.5) 2.64 4.9 -5 2 3 0 53 247.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropyl-propanenitrile (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) 2.64 6.43 -35.6 3 3 1 54 248.394 3 ↓
Hi High (pH 8-9.5) 2.64 5.36 -5.25 2 3 0 53 247.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropyl-propanenitrile (2R)-3-[(4aR,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) 2.64 6.27 -41.4 3 3 1 54 248.394 3 ↓
Hi High (pH 8-9.5) 2.64 4.44 -5.2 2 3 0 53 247.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropyl-propanenitrile (2R)-3-[(4aR,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) 2.64 6.4 -37.33 3 3 1 54 248.394 3 ↓
Hi High (pH 8-9.5) 2.64 4.69 -5.39 2 3 0 53 247.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(ethylamino)propanen (2S)-3-[(4aR,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) 3.39 8.18 -36.08 2 3 1 40 276.448 5 ↓
Hi High (pH 8-9.5) 3.39 6.36 -4.23 1 3 0 39 275.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(ethylamino)propanen (2R)-3-[(4aR,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) 3.39 7.63 -34.15 2 3 1 40 276.448 5 ↓
Hi High (pH 8-9.5) 3.39 7.48 -3.3 1 3 0 39 275.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(propylamino)propane (2S)-3-[(4aR,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) 3.89 9.15 -35.14 2 3 1 40 290.475 6 ↓
Hi High (pH 8-9.5) 3.89 9.43 -3.53 1 3 0 39 289.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(propylamino)propane (2R)-3-[(4aR,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) 3.89 9.42 -40.71 2 3 1 40 290.475 6 ↓
Hi High (pH 8-9.5) 3.89 7.66 -3.52 1 3 0 39 289.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(ethylamino)propanoi (2R)-3-[(4aR,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) 0.87 10.24 -64.64 3 4 1 61 295.447 6 ↓
Hi High (pH 8-9.5) 0.87 9.24 -33.68 2 4 0 57 294.439 6 ↓
Hi High (pH 8-9.5) 0.87 8.28 -33.41 2 4 0 60 294.439 6 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(ethylamino)propanoi (2S)-3-[(4aR,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) 0.87 9.79 -58.21 3 4 1 61 295.447 6 ↓
Hi High (pH 8-9.5) 0.87 8.11 -30.01 2 4 0 60 294.439 6 ↓
Hi High (pH 8-9.5) 0.87 8.91 -30.86 2 4 0 57 294.439 6 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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) 1.59 4.73 -34.92 5 4 1 74 266.409 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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) 1.59 4.29 -34.95 5 4 1 74 266.409 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropyl-propanamide (2S)-3-[(4aR,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) 1.59 4.22 -34.44 5 4 1 74 266.409 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropyl-propanamide (2S)-3-[(4aR,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) 1.59 4.12 -33.4 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) 2.72 8.22 -30.36 3 4 1 57 281.42 5 ↓
Hi High (pH 8-9.5) 2.72 6.41 -3.62 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) 2.72 7.72 -5 3 4 0 57 281.42 5 ↓
Hi High (pH 8-9.5) 2.72 5.88 -4.19 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) 3.09 9.15 -30.07 3 4 1 57 295.447 6 ↓
Hi High (pH 8-9.5) 3.09 7.08 -4.06 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) 3.09 8.65 -31.94 3 4 1 57 295.447 6 ↓
Hi High (pH 8-9.5) 3.09 6.87 -3.51 2 4 0 56 294.439 6 ↓

Analogs

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Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(ethylamino)propanam (2R)-3-[(4aR,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) 2.34 4.81 -30.76 4 4 1 60 294.463 6 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(ethylamino)propanam (2S)-3-[(4aR,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) 2.34 5.1 -28.51 4 4 1 60 294.463 6 ↓

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Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(methylamino)propana (2R)-3-[(4aR,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) 1.96 5.36 -27.84 4 4 1 60 280.436 5 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(methylamino)propana (2S)-3-[(4aR,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) 1.96 5.02 -34.42 4 4 1 60 280.436 5 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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) 0.12 7.85 -73.93 4 4 1 72 267.393 4 ↓
Mid Mid (pH 6-8) 0.12 7.6 -42.57 3 4 0 71 266.385 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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) 0.12 8.09 -62.43 4 4 1 72 267.393 4 ↓
Mid Mid (pH 6-8) 0.12 7.85 -33.25 3 4 0 71 266.385 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropyl-propanoic (2S)-3-[(4aR,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) 0.12 8.02 -68.37 4 4 1 72 267.393 4 ↓
Mid Mid (pH 6-8) 0.12 7.8 -41.7 3 4 0 71 266.385 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropyl-propanoic (2S)-3-[(4aR,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) 0.12 7.99 -67.04 4 4 1 72 267.393 4 ↓
Mid Mid (pH 6-8) 0.12 7.75 -33.5 3 4 0 71 266.385 4 ↓

Analogs

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Popular Name: (2R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(methylamino)propano (2R)-3-[(4aR,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) 0.50 9.03 -64.6 3 4 1 61 281.42 5 ↓
Mid Mid (pH 6-8) 0.50 8.33 -33.41 2 4 0 57 280.412 5 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cyclopropyl-2-(methylamino)propano (2S)-3-[(4aR,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) 0.50 9.08 -62.56 3 4 1 61 281.42 5 ↓
Mid Mid (pH 6-8) 0.50 8.13 -29.6 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) 3.09 6.88 -4.88 2 4 0 43 295.447 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) 3.09 9.67 -29.69 2 4 1 43 295.447 6 ↓

Parameters Provided:

ring.id = 243885
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 = 243885 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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