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Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (1R)-1-cyclopropyl-2-(4-methyl-1…

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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) 0.24 3.86 -94.42 4 3 2 35 199.342 3 ↓
Hi High (pH 8-9.5) 0.24 1.75 -38.14 3 3 1 34 198.334 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (1R)-1-cyclopropyl-N-methyl-2-(4…

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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) 1.15 5.78 -86.06 3 3 2 24 213.369 4 ↓
Hi High (pH 8-9.5) 1.15 4.03 -36.91 2 3 1 23 212.361 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (1S)-1-cyclopropyl-N-methyl-2-(4…

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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) 1.15 5.82 -89.62 3 3 2 24 213.369 4 ↓
Hi High (pH 8-9.5) 1.15 3.59 -36.43 2 3 1 23 212.361 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (1R)-1-cyclopropyl-N-ethyl-2-(4-…

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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) 1.52 6.46 -85.45 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.52 4.38 -35.04 2 3 1 23 226.388 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (1S)-1-cyclopropyl-N-ethyl-2-(4-…

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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) 1.52 8.32 -87.7 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.52 4.42 -36.03 2 3 1 23 226.388 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(4-…

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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) 0.63 3.11 -32.18 3 4 1 57 223.344 3 ↓
Hi High (pH 8-9.5) 0.63 0.64 -6.65 2 4 0 56 222.336 3 ↓
Lo Low (pH 4.5-6) 0.63 3.77 -102.44 4 4 2 59 224.352 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)ethanol (1R)-1-cyclopropyl-2-(4-methyl-1…

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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) 0.73 2.58 -32.15 2 3 1 28 199.318 3 ↓
Lo Low (pH 4.5-6) 0.73 4.96 -103.18 3 3 2 29 200.326 3 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-(4-methy…

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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) 2.02 7.14 -90.8 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 2.02 4.85 -33.25 2 3 1 23 240.415 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-(4-methy…

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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) 2.02 7.56 -85.56 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 2.02 7.16 -33.24 2 3 1 23 240.415 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 1.00 4.46 -38.5 2 4 1 43 237.371 4 ↓
Hi High (pH 8-9.5) 1.00 2.46 -6.71 1 4 0 42 236.363 4 ↓
Lo Low (pH 4.5-6) 1.00 6.49 -103.12 3 4 2 45 238.379 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 1.00 4.96 -31.44 2 4 1 43 237.371 4 ↓
Hi High (pH 8-9.5) 1.00 1.35 -5.96 1 4 0 42 236.363 4 ↓
Lo Low (pH 4.5-6) 1.00 5.51 -108.06 3 4 2 45 238.379 4 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 1.68 5.93 -35.01 2 4 1 43 265.425 5 ↓
Hi High (pH 8-9.5) 1.68 3.52 -5.84 1 4 0 42 264.417 5 ↓
Lo Low (pH 4.5-6) 1.68 6.36 -97.23 3 4 2 48 266.433 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 1.68 5.73 -33.81 2 4 1 43 265.425 5 ↓
Hi High (pH 8-9.5) 1.68 4.32 -3.08 1 4 0 42 264.417 5 ↓
Lo Low (pH 4.5-6) 1.68 5.74 -91.95 3 4 2 48 266.433 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 1.38 5.26 -31.07 2 4 1 43 251.398 5 ↓
Hi High (pH 8-9.5) 1.38 3.31 -6.17 1 4 0 42 250.39 5 ↓
Lo Low (pH 4.5-6) 1.38 6.84 -95.74 3 4 2 48 252.406 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 1.38 5.13 -33.86 2 4 1 43 251.398 5 ↓
Hi High (pH 8-9.5) 1.38 3.72 -3.38 1 4 0 42 250.39 5 ↓
Lo Low (pH 4.5-6) 1.38 6.34 -94.32 3 4 2 48 252.406 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(4-methyl-1…

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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) 1.88 6.82 -32.95 2 4 1 43 265.425 6 ↓
Hi High (pH 8-9.5) 1.88 4.53 -7.22 1 4 0 42 264.417 6 ↓
Lo Low (pH 4.5-6) 1.88 8.92 -97.37 3 4 2 48 266.433 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(4-methyl-1…

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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) 1.88 6.88 -38.72 2 4 1 43 265.425 6 ↓
Hi High (pH 8-9.5) 1.88 5.9 -3.65 1 4 0 42 264.417 6 ↓
Lo Low (pH 4.5-6) 1.88 7.27 -97.19 3 4 2 48 266.433 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) 1.96 6 -31.26 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.96 6.21 -3.43 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.96 7.13 -84.75 3 5 2 51 299.459 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) 1.96 7.61 -36.57 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.96 5.66 -4.43 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.96 8.83 -88.21 3 5 2 51 299.459 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) -1.14 6.66 -61.28 3 5 1 64 270.397 6 ↓
Hi High (pH 8-9.5) -1.14 5.65 -30.92 2 5 0 60 269.389 6 ↓
Hi High (pH 8-9.5) -1.14 4.92 -31.92 2 5 0 63 269.389 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) -1.14 5.93 -62.18 3 5 1 64 270.397 6 ↓
Hi High (pH 8-9.5) -1.14 5.98 -34.32 2 5 0 60 269.389 6 ↓
Hi High (pH 8-9.5) -1.14 4.73 -35.12 2 5 0 63 269.389 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanamide (2S)-2-amino-2-cyclopropyl-3-(4-…

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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) -0.43 1.03 -107.16 6 5 2 78 242.367 4 ↓
Hi High (pH 8-9.5) -0.43 -1.23 -5.94 4 5 0 76 240.351 4 ↓
Mid Mid (pH 6-8) -0.43 1.37 -38.35 5 5 1 77 241.359 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) 0.70 4.12 -36.03 3 5 1 60 256.37 5 ↓
Hi High (pH 8-9.5) 0.70 2.44 -3.88 2 5 0 59 255.362 5 ↓
Mid Mid (pH 6-8) 0.70 4.8 -99.6 4 5 2 62 257.378 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) 1.08 5.3 -37.48 3 5 1 60 270.397 6 ↓
Hi High (pH 8-9.5) 1.08 3.23 -4.46 2 5 0 59 269.389 6 ↓
Mid Mid (pH 6-8) 1.08 5.67 -94.36 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) 1.08 5.96 -35.45 3 5 1 60 270.397 6 ↓
Hi High (pH 8-9.5) 1.08 3.4 -3.8 2 5 0 59 269.389 6 ↓
Mid Mid (pH 6-8) 1.08 5.56 -96.26 4 5 2 62 271.405 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 0.32 3.48 -95.22 5 5 2 67 270.421 6 ↓
Hi High (pH 8-9.5) 0.32 2.09 -38.79 4 5 1 63 269.413 6 ↓
Hi High (pH 8-9.5) 0.32 2.47 -6.46 3 5 0 62 268.405 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 0.32 3.77 -100.83 5 5 2 67 270.421 6 ↓
Hi High (pH 8-9.5) 0.32 2.89 -35.32 4 5 1 63 269.413 6 ↓
Hi High (pH 8-9.5) 0.32 1.03 -5.3 3 5 0 62 268.405 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-(4-methyl-1…

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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) -0.64 7.42 -62.08 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.64 6.41 -31.03 2 5 0 60 283.416 7 ↓
Hi High (pH 8-9.5) -0.64 5.68 -31.85 2 5 0 63 283.416 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-(4-methyl-1…

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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) -0.64 6.69 -62.91 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.64 6.73 -34.41 2 5 0 60 283.416 7 ↓
Hi High (pH 8-9.5) -0.64 5.47 -35.19 2 5 0 63 283.416 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) -0.84 6.18 -65.33 3 5 1 64 284.424 6 ↓
Hi High (pH 8-9.5) -0.84 6.05 -27.08 2 5 0 63 283.416 6 ↓
Hi High (pH 8-9.5) -0.84 6.38 -36.59 2 5 0 60 283.416 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) -0.84 6.71 -64.29 3 5 1 64 284.424 6 ↓
Hi High (pH 8-9.5) -0.84 5.91 -35.35 2 5 0 60 283.416 6 ↓
Hi High (pH 8-9.5) -0.84 5.15 -31.62 2 5 0 63 283.416 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) 1.75 7.95 -36.94 2 5 1 46 298.451 7 ↓
Hi High (pH 8-9.5) 1.75 5 -4.19 1 5 0 45 297.443 7 ↓
Mid Mid (pH 6-8) 1.75 7.3 -89.65 3 5 2 51 299.459 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) 1.75 7.32 -34.46 2 5 1 46 298.451 7 ↓
Hi High (pH 8-9.5) 1.75 3.96 -3.85 1 5 0 45 297.443 7 ↓
Mid Mid (pH 6-8) 1.75 7.44 -95.21 3 5 2 51 299.459 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) 1.46 6.56 -34.95 2 5 1 46 284.424 7 ↓
Hi High (pH 8-9.5) 1.46 4.73 -4.7 1 5 0 45 283.416 7 ↓
Mid Mid (pH 6-8) 1.46 7.82 -86.67 3 5 2 51 285.432 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) 1.46 6.84 -36.16 2 5 1 46 284.424 7 ↓
Hi High (pH 8-9.5) 1.46 4.43 -3.81 1 5 0 45 283.416 7 ↓
Mid Mid (pH 6-8) 1.46 7.74 -83.04 3 5 2 51 285.432 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) 1.83 7.42 -31.09 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.83 4.82 -5.09 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.83 8.58 -81.74 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) 1.83 7.81 -35.46 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.83 5.81 -3.83 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.83 8.65 -85.29 3 5 2 51 299.459 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) -0.05 2.71 -98.44 5 5 2 67 256.394 5 ↓
Hi High (pH 8-9.5) -0.05 -0.25 -6.05 3 5 0 62 254.378 5 ↓
Hi High (pH 8-9.5) -0.05 1.32 -38.95 4 5 1 63 255.386 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) -0.05 3.2 -104.05 5 5 2 67 256.394 5 ↓
Hi High (pH 8-9.5) -0.05 2.07 -35.39 4 5 1 63 255.386 5 ↓
Hi High (pH 8-9.5) -0.05 -1.01 -6.52 3 5 0 62 254.378 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-(4-methyl-1…

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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) 0.83 3.72 -86.03 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.83 3.31 -36.55 4 5 1 63 283.44 7 ↓
Hi High (pH 8-9.5) 0.83 3.13 -40.42 4 5 1 66 283.44 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-(4-methyl-1…

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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) 0.83 5.11 -92.65 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.83 1.78 -42.87 4 5 1 66 283.44 7 ↓
Hi High (pH 8-9.5) 0.83 2.17 -5.2 3 5 0 62 282.432 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 0.62 4.05 -93.55 5 5 2 67 284.448 6 ↓
Hi High (pH 8-9.5) 0.62 2.07 -37.91 4 5 1 66 283.44 6 ↓
Hi High (pH 8-9.5) 0.62 3.03 -6.62 3 5 0 62 282.432 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) 0.62 3.99 -87.5 5 5 2 67 284.448 6 ↓
Hi High (pH 8-9.5) 0.62 1.98 -37.55 4 5 1 66 283.44 6 ↓
Hi High (pH 8-9.5) 0.62 2.17 -4.71 3 5 0 62 282.432 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoic (2S)-2-amino-2-cyclopropyl-3-(4-…

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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) -1.89 3.69 -72.03 4 5 1 75 242.343 4 ↓
Hi High (pH 8-9.5) -1.89 2.27 -29.97 3 5 0 74 241.335 4 ↓
Mid Mid (pH 6-8) -1.89 4.26 -34.86 3 5 0 74 241.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) -1.52 6.1 -71.95 3 5 1 64 256.37 5 ↓
Hi High (pH 8-9.5) -1.52 4.48 -30.65 2 5 0 63 255.362 5 ↓
Mid Mid (pH 6-8) -1.52 4.83 -40.37 2 5 0 60 255.362 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)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) -1.52 5.15 -64.54 3 5 1 64 256.37 5 ↓
Hi High (pH 8-9.5) -1.52 3.93 -37.21 2 5 0 63 255.362 5 ↓
Mid Mid (pH 6-8) -1.52 5.16 -34.44 2 5 0 60 255.362 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) 1.08 5.58 -31.46 2 5 1 46 270.397 6 ↓
Hi High (pH 8-9.5) 1.08 2.97 -5.33 1 5 0 45 269.389 6 ↓
Mid Mid (pH 6-8) 1.08 6.81 -83.1 3 5 2 51 271.405 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) 1.08 6.02 -35.56 2 5 1 46 270.397 6 ↓
Hi High (pH 8-9.5) 1.08 4.04 -4.15 1 5 0 45 269.389 6 ↓
Mid Mid (pH 6-8) 1.08 6.89 -86.79 3 5 2 51 271.405 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) 1.46 6.49 -31.34 2 5 1 46 284.424 7 ↓
Hi High (pH 8-9.5) 1.46 5.46 -3.43 1 5 0 45 283.416 7 ↓
Mid Mid (pH 6-8) 1.46 7.65 -81.78 3 5 2 51 285.432 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) 1.46 6.88 -35.65 2 5 1 46 284.424 7 ↓
Hi High (pH 8-9.5) 1.46 4.92 -4.5 1 5 0 45 283.416 7 ↓
Mid Mid (pH 6-8) 1.46 7.72 -85.34 3 5 2 51 285.432 7 ↓

Parameters Provided:

ring.id = 243644
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 = 243644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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