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Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[(3S)-1-methyl-3-piperidyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-N'-…

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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 3.76 -87.31 4 3 2 35 213.369 4 ↓
Hi High (pH 8-9.5) 0.50 1.74 -37.08 3 3 1 34 212.361 4 ↓
Lo Low (pH 4.5-6) 0.50 5.85 -195.99 5 3 3 37 214.377 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[(3R)-1-methyl-3-piperidyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-N'-…

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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 4.22 -88.51 4 3 2 35 213.369 4 ↓
Hi High (pH 8-9.5) 0.50 1.71 -37.35 3 3 1 34 212.361 4 ↓
Lo Low (pH 4.5-6) 0.50 6.17 -206.95 5 3 3 37 214.377 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N,N'-dimethyl-N'-[(3R)-1-methyl-3-piperidyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N,N'-dimethyl…

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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) 1.40 5.87 -84.3 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.40 3.32 -32.89 2 3 1 23 226.388 5 ↓
Lo Low (pH 4.5-6) 1.40 7.71 -201.47 4 3 3 25 228.404 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N,N'-dimethyl-N'-[(3R)-1-methyl-3-piperidyl]ethane-1,2-diamine (1S)-1-cyclopropyl-N,N'-dimethyl…

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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) 1.40 6.04 -82.99 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.40 3.55 -36.2 2 3 1 23 226.388 5 ↓
Lo Low (pH 4.5-6) 1.40 7.97 -192.69 4 3 3 25 228.404 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl-[(3S)-1-methyl-3-piperidyl]amino]ethanol (1R)-1-cyclopropyl-2-[methyl-[(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) 0.99 3.33 -33.17 2 3 1 28 213.345 4 ↓
Hi High (pH 8-9.5) 0.99 0.55 -2.71 1 3 0 27 212.337 4 ↓
Mid Mid (pH 6-8) 0.99 5.7 -101.4 3 3 2 29 214.353 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl-[(3R)-1-methyl-3-piperidyl]amino]ethanol (1R)-1-cyclopropyl-2-[methyl-[(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) 0.99 3.33 -32.95 2 3 1 28 213.345 4 ↓
Hi High (pH 8-9.5) 0.99 1.06 -2.19 1 3 0 27 212.337 4 ↓
Mid Mid (pH 6-8) 0.99 5.71 -102.79 3 3 2 29 214.353 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[(3R)-1-methyl-3-piperidyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N-ethyl-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) 1.78 6.58 -83.59 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.78 4.03 -31.84 2 3 1 23 240.415 6 ↓
Lo Low (pH 4.5-6) 1.78 8.53 -201.75 4 3 3 25 242.431 6 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[(3R)-1-methyl-3-piperidyl]ethane-1,2-diamine (1S)-1-cyclopropyl-N-ethyl-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) 1.78 6.86 -82.22 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.78 4.37 -34.67 2 3 1 23 240.415 6 ↓
Lo Low (pH 4.5-6) 1.78 8.81 -194.56 4 3 3 25 242.431 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[(3R)-1-methyl-3-piperidyl]-N-propyl-ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-N'-…

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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) 2.28 7 -83.54 3 3 2 24 255.45 7 ↓
Hi High (pH 8-9.5) 2.28 4.76 -35.41 2 3 1 23 254.442 7 ↓
Lo Low (pH 4.5-6) 2.28 9.2 -202.25 4 3 3 25 256.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N'-methyl-N'-[(3R)-1-methyl-3-piperidyl]-N-propyl-ethane-1,2-diamine (1S)-1-cyclopropyl-N'-methyl-N'-…

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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) 2.28 7.63 -83.27 3 3 2 24 255.45 7 ↓
Hi High (pH 8-9.5) 2.28 5.14 -35.39 2 3 1 23 254.442 7 ↓
Lo Low (pH 4.5-6) 2.28 9.57 -196.95 4 3 3 25 256.458 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 1.26 5.09 -37.46 2 4 1 43 251.398 5 ↓
Hi High (pH 8-9.5) 1.26 1.46 -5.9 1 4 0 42 250.39 5 ↓
Lo Low (pH 4.5-6) 1.26 6.24 -111.91 3 4 2 45 252.406 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.26 3.73 -37.48 2 4 1 43 251.398 5 ↓
Hi High (pH 8-9.5) 1.26 1.34 -4.88 1 4 0 42 250.39 5 ↓
Lo Low (pH 4.5-6) 1.26 7.32 -114.4 3 4 2 45 252.406 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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 5.88 -37.21 2 4 1 43 279.452 6 ↓
Hi High (pH 8-9.5) 1.93 3.87 -6.02 1 4 0 42 278.444 6 ↓
Lo Low (pH 4.5-6) 1.93 7.2 -108.83 3 4 2 45 280.46 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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 6.71 -38.35 2 4 1 43 279.452 6 ↓
Hi High (pH 8-9.5) 1.93 4.14 -3.24 1 4 0 42 278.444 6 ↓
Lo Low (pH 4.5-6) 1.93 8.67 -115.14 3 4 2 45 280.46 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-[(3S)-1-methyl-3-piperidyl]amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[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) 0.89 3.41 -41.05 3 4 1 57 237.371 4 ↓
Hi High (pH 8-9.5) 0.89 1.18 -5.12 2 4 0 56 236.363 4 ↓
Lo Low (pH 4.5-6) 0.89 5.4 -112.22 4 4 2 59 238.379 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[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) 0.89 3.73 -32.19 3 4 1 57 237.371 4 ↓
Hi High (pH 8-9.5) 0.89 1.77 -5.04 2 4 0 56 236.363 4 ↓
Lo Low (pH 4.5-6) 0.89 4.14 -94.41 4 4 2 59 238.379 4 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.64 6.1 -36.75 2 4 1 43 265.425 6 ↓
Hi High (pH 8-9.5) 1.64 3.55 -6.13 1 4 0 42 264.417 6 ↓
Lo Low (pH 4.5-6) 1.64 8.21 -106.21 3 4 2 45 266.433 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.64 6.18 -38.82 2 4 1 43 265.425 6 ↓
Hi High (pH 8-9.5) 1.64 3.6 -3.5 1 4 0 42 264.417 6 ↓
Lo Low (pH 4.5-6) 1.64 8.12 -115.03 3 4 2 45 266.433 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[methyl-[(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) 2.14 6.67 -36.8 2 4 1 43 279.452 7 ↓
Hi High (pH 8-9.5) 2.14 5.68 -3.69 1 4 0 42 278.444 7 ↓
Lo Low (pH 4.5-6) 2.14 7.85 -113.68 3 4 2 45 280.46 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[methyl-[(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) 2.14 7.04 -38.63 2 4 1 43 279.452 7 ↓
Hi High (pH 8-9.5) 2.14 4.49 -3.52 1 4 0 42 278.444 7 ↓
Lo Low (pH 4.5-6) 2.14 9.14 -115.46 3 4 2 45 280.46 7 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[(3S)-1-methyl-3-piperidyl]amino]propanoic (2S)-2-amino-2-cyclopropyl-3-[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) -1.63 5 -70.43 4 5 1 75 256.37 5 ↓
Hi High (pH 8-9.5) -1.63 4.12 -34.62 3 5 0 74 255.362 5 ↓
Hi High (pH 8-9.5) -1.63 2.37 -33.98 3 5 0 74 255.362 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanoic (2S)-2-amino-2-cyclopropyl-3-[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) -1.63 4.75 -73.32 4 5 1 75 256.37 5 ↓
Hi High (pH 8-9.5) -1.63 2.62 -33.7 3 5 0 74 255.362 5 ↓
Hi High (pH 8-9.5) -1.63 1.91 -46.84 2 5 -1 73 254.354 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanoic (2R)-2-cyclopropyl-2-(ethylamino…

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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) -0.88 6.29 -60.83 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.88 4.29 -29.7 2 5 0 63 283.416 7 ↓
Hi High (pH 8-9.5) -0.88 6.25 -39.6 2 5 0 60 283.416 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanoic (2S)-2-cyclopropyl-2-(ethylamino…

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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) -0.88 6.58 -71.41 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.88 4.7 -29 2 5 0 63 283.416 7 ↓
Hi High (pH 8-9.5) -0.88 6.35 -30.92 2 5 0 60 283.416 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanoic (2R)-2-cyclopropyl-2-(methylamin…

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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) -1.26 5.52 -65.06 3 5 1 64 270.397 6 ↓
Hi High (pH 8-9.5) -1.26 5.58 -39.93 2 5 0 60 269.389 6 ↓
Mid Mid (pH 6-8) -1.26 8.09 -68.14 3 5 1 64 270.397 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) -1.26 5.65 -63.5 3 5 1 64 270.397 6 ↓
Hi High (pH 8-9.5) -1.26 4.28 -30.73 2 5 0 60 269.389 6 ↓
Mid Mid (pH 6-8) -1.26 5.94 -71.52 3 5 1 64 270.397 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) 1.34 4.7 -37.29 2 5 1 46 284.424 7 ↓
Mid Mid (pH 6-8) 1.34 3.18 -5 1 5 0 45 283.416 7 ↓
Mid Mid (pH 6-8) 1.34 5.5 -36.68 2 5 1 46 284.424 7 ↓

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) 1.34 5.06 -32.06 2 5 1 46 284.424 7 ↓
Mid Mid (pH 6-8) 1.34 2.57 -4.41 1 5 0 45 283.416 7 ↓
Mid Mid (pH 6-8) 1.34 4.96 -36.44 2 5 1 46 284.424 7 ↓

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) 1.71 6.56 -34.12 2 5 1 46 298.451 8 ↓
Mid Mid (pH 6-8) 1.71 6.93 -85.41 3 5 2 51 299.459 8 ↓
Mid Mid (pH 6-8) 1.71 4.01 -4.89 1 5 0 45 297.443 8 ↓

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) 1.71 7.02 -35.69 2 5 1 46 298.451 8 ↓
Mid Mid (pH 6-8) 1.71 8.93 -94.94 3 5 2 51 299.459 8 ↓
Mid Mid (pH 6-8) 1.71 4.8 -4.23 1 5 0 45 297.443 8 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[(3S)-1-methyl-3-piperidyl]amino]propanamide (2S)-2-amino-2-cyclopropyl-3-[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) -0.17 1.38 -102.52 6 5 2 78 256.394 5 ↓
Hi High (pH 8-9.5) -0.17 -1.17 -5.74 4 5 0 76 254.378 5 ↓
Mid Mid (pH 6-8) -0.17 1.07 -41.78 5 5 1 77 255.386 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanamide (2S)-2-amino-2-cyclopropyl-3-[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) -0.17 0.8 -102.22 6 5 2 78 256.394 5 ↓
Hi High (pH 8-9.5) -0.17 -1.67 -5.89 4 5 0 76 254.378 5 ↓
Mid Mid (pH 6-8) -0.17 0.51 -41.68 5 5 1 77 255.386 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) 0.96 4.33 -38.41 3 5 1 60 270.397 6 ↓
Hi High (pH 8-9.5) 0.96 1.8 -4.46 2 5 0 59 269.389 6 ↓
Mid Mid (pH 6-8) 0.96 4.7 -96.01 4 5 2 62 271.405 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) 0.96 4.49 -37.89 3 5 1 60 270.397 6 ↓
Hi High (pH 8-9.5) 0.96 2.52 -3.77 2 5 0 59 269.389 6 ↓
Mid Mid (pH 6-8) 0.96 4.84 -93.39 4 5 2 62 271.405 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) 1.34 5.21 -40.33 3 5 1 60 284.424 7 ↓
Hi High (pH 8-9.5) 1.34 3.26 -4.18 2 5 0 59 283.416 7 ↓
Mid Mid (pH 6-8) 1.34 5.54 -97.1 4 5 2 62 285.432 7 ↓

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) 1.34 6 -35.55 3 5 1 60 284.424 7 ↓
Hi High (pH 8-9.5) 1.34 3.44 -4.01 2 5 0 59 283.416 7 ↓
Mid Mid (pH 6-8) 1.34 5.57 -93.3 4 5 2 62 285.432 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanamide (2R)-2-cyclopropyl-2-(ethylamino…

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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) 0.58 2.45 -89.57 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.58 2.89 -36.75 4 5 1 63 283.44 7 ↓
Hi High (pH 8-9.5) 0.58 4.47 -40.03 4 5 1 63 283.44 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanamide (2S)-2-cyclopropyl-2-(ethylamino…

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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) 0.58 3 -93.81 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.58 3.26 -36.75 4 5 1 63 283.44 7 ↓
Hi High (pH 8-9.5) 0.58 0.93 -5.73 3 5 0 62 282.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-[methyl-[(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) -0.38 7.07 -60.83 3 5 1 64 298.451 8 ↓
Hi High (pH 8-9.5) -0.38 5.06 -29.07 2 5 0 63 297.443 8 ↓
Hi High (pH 8-9.5) -0.38 6.98 -39.82 2 5 0 60 297.443 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-[methyl-[(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) -0.38 7.33 -72.09 3 5 1 64 298.451 8 ↓
Hi High (pH 8-9.5) -0.38 5.45 -28.94 2 5 0 63 297.443 8 ↓
Hi High (pH 8-9.5) -0.38 7.08 -30.97 2 5 0 60 297.443 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanoic (2R)-2-cyclopropyl-2-(isopropyla…

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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) -0.58 6.51 -58.24 3 5 1 64 298.451 7 ↓
Hi High (pH 8-9.5) -0.58 4.43 -28.23 2 5 0 63 297.443 7 ↓
Mid Mid (pH 6-8) -0.58 7.3 -59.89 3 5 1 64 298.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanoic (2S)-2-cyclopropyl-2-(isopropyla…

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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) -0.58 6.6 -56.9 3 5 1 64 298.451 7 ↓
Hi High (pH 8-9.5) -0.58 4.8 -29.06 2 5 0 63 297.443 7 ↓
Mid Mid (pH 6-8) -0.58 6.96 -68.8 3 5 1 64 298.451 7 ↓

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) 1.71 6.41 -39.38 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.71 4 -4.53 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.71 7.73 -89.17 3 5 2 51 299.459 8 ↓

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) 1.71 5.85 -36.41 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.71 3.46 -4.5 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.71 7.34 -91.57 3 5 2 51 299.459 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanamide (2R)-2-cyclopropyl-2-(methylamin…

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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) 0.21 2.05 -99.3 5 5 2 67 270.421 6 ↓
Hi High (pH 8-9.5) 0.21 1.04 -38.03 4 5 1 63 269.413 6 ↓
Hi High (pH 8-9.5) 0.21 -1.37 -6.33 3 5 0 62 268.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanamide (2S)-2-cyclopropyl-2-(methylamin…

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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) 0.21 2.18 -96.75 5 5 2 67 270.421 6 ↓
Hi High (pH 8-9.5) 0.21 2.42 -36.86 4 5 1 63 269.413 6 ↓
Hi High (pH 8-9.5) 0.21 0.09 -6.06 3 5 0 62 268.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-[methyl-[(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) 1.08 3.21 -90.3 5 5 2 67 298.475 8 ↓
Hi High (pH 8-9.5) 1.08 3.65 -37.26 4 5 1 63 297.467 8 ↓
Hi High (pH 8-9.5) 1.08 5.23 -40.14 4 5 1 63 297.467 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-[methyl-[(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) 1.08 3.76 -95.14 5 5 2 67 298.475 8 ↓
Hi High (pH 8-9.5) 1.08 4 -37.28 4 5 1 63 297.467 8 ↓
Hi High (pH 8-9.5) 1.08 4.26 -38.43 4 5 1 63 297.467 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanamide (2R)-2-cyclopropyl-2-(isopropyla…

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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) 0.88 4.76 -96.03 5 5 2 67 298.475 7 ↓
Hi High (pH 8-9.5) 0.88 2.24 -37.86 4 5 1 66 297.467 7 ↓
Hi High (pH 8-9.5) 0.88 3.18 -37.68 4 5 1 63 297.467 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[(3R)-1-methyl-3-piperidyl]amino]propanamide (2S)-2-cyclopropyl-2-(isopropyla…

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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) 0.88 3.58 -87.03 5 5 2 67 298.475 7 ↓
Hi High (pH 8-9.5) 0.88 3.27 -37.19 4 5 1 63 297.467 7 ↓
Hi High (pH 8-9.5) 0.88 1.4 -30.65 4 5 1 66 297.467 7 ↓

Parameters Provided:

ring.id = 245072
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 245072 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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