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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-2-(azocan-1-yl)-1-cyclopropyl-ethanamine (1R)-2-(azocan-1-yl)-1-cycloprop…

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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) 1.99 6.4 -116.45 4 2 2 32 198.354 3 ↓
Hi High (pH 8-9.5) 1.99 5.43 -37.49 3 2 1 31 197.346 3 ↓
Mid Mid (pH 6-8) 1.99 6.05 -31.71 3 2 1 30 197.346 3 ↓

Analogs

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Popular Name: (1S)-2-(azocan-1-yl)-1-cyclopropyl-ethanamine (1S)-2-(azocan-1-yl)-1-cycloprop…

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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) 1.99 6.7 -114.96 4 2 2 32 198.354 3 ↓
Hi High (pH 8-9.5) 1.99 5.74 -36.86 3 2 1 31 197.346 3 ↓
Mid Mid (pH 6-8) 1.99 6.25 -28.9 3 2 1 30 197.346 3 ↓

Analogs

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Popular Name: (1R)-2-(azocan-1-yl)-1-cyclopropyl-N-methyl-ethanamine (1R)-2-(azocan-1-yl)-1-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 7.82 -105.68 3 2 2 21 212.381 4 ↓
Mid Mid (pH 6-8) 2.90 6.72 -35.89 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.90 6.26 -29.21 2 2 1 16 211.373 4 ↓

Analogs

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Popular Name: (1S)-2-(azocan-1-yl)-1-cyclopropyl-N-methyl-ethanamine (1S)-2-(azocan-1-yl)-1-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 7.93 -110.06 3 2 2 21 212.381 4 ↓
Mid Mid (pH 6-8) 2.90 7.08 -32.83 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.90 6.99 -28.49 2 2 1 16 211.373 4 ↓

Analogs

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Popular Name: (1R)-2-(azocan-1-yl)-1-cyclopropyl-N-ethyl-ethanamine (1R)-2-(azocan-1-yl)-1-cycloprop…

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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) 3.28 8.67 -106.4 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 3.28 7.59 -28.72 2 2 1 16 225.4 5 ↓
Mid Mid (pH 6-8) 3.28 7.57 -34.44 2 2 1 20 225.4 5 ↓

Analogs

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Popular Name: (1S)-2-(azocan-1-yl)-1-cyclopropyl-N-ethyl-ethanamine (1S)-2-(azocan-1-yl)-1-cycloprop…

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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) 3.28 8.77 -108.94 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 3.28 7.92 -28.71 2 2 1 16 225.4 5 ↓
Mid Mid (pH 6-8) 3.28 7.9 -31.14 2 2 1 20 225.4 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(azocan-1-yl)-2-cyclopropyl-propanenitrile (2R)-2-amino-3-(azocan-1-yl)-2-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 5.61 -36.83 3 3 1 54 222.356 3 ↓
Hi High (pH 8-9.5) 2.38 4.42 -5.9 2 3 0 53 221.348 3 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(azocan-1-yl)-2-cyclopropyl-propanenitrile (2S)-2-amino-3-(azocan-1-yl)-2-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 6.14 -38.68 3 3 1 54 222.356 3 ↓
Hi High (pH 8-9.5) 2.38 5.15 -4.36 2 3 0 53 221.348 3 ↓

Analogs

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Popular Name: (1R)-2-(azocan-1-yl)-1-cyclopropyl-ethanol (1R)-2-(azocan-1-yl)-1-cycloprop…

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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) 2.49 5.64 -32.21 2 2 1 25 198.33 3 ↓

Analogs

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Popular Name: (1S)-2-(azocan-1-yl)-1-cyclopropyl-ethanol (1S)-2-(azocan-1-yl)-1-cycloprop…

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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) 2.49 5.89 -32.23 2 2 1 25 198.33 3 ↓

Analogs

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Popular Name: N-[(1R)-2-(azocan-1-yl)-1-cyclopropyl-ethyl]propan-1-amine N-[(1R)-2-(azocan-1-yl)-1-cyclop…

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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) 3.78 9.42 -108.13 3 2 2 21 240.435 6 ↓
Hi High (pH 8-9.5) 3.78 8.34 -29.06 2 2 1 16 239.427 6 ↓
Mid Mid (pH 6-8) 3.78 8.32 -35.17 2 2 1 20 239.427 6 ↓

Analogs

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Popular Name: N-[(1S)-2-(azocan-1-yl)-1-cyclopropyl-ethyl]propan-1-amine N-[(1S)-2-(azocan-1-yl)-1-cyclop…

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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) 3.78 9.52 -110.95 3 2 2 21 240.435 6 ↓
Hi High (pH 8-9.5) 3.78 8.68 -29.05 2 2 1 16 239.427 6 ↓
Mid Mid (pH 6-8) 3.78 8.65 -31.63 2 2 1 20 239.427 6 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-(azocan-1-yl)-2-cycloprop…

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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) 2.76 7.4 -37.95 2 3 1 40 236.383 4 ↓
Hi High (pH 8-9.5) 2.76 6.5 -6.87 1 3 0 39 235.375 4 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-(azocan-1-yl)-2-cycloprop…

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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) 2.76 6.62 -37.3 2 3 1 40 236.383 4 ↓
Hi High (pH 8-9.5) 2.76 5.95 -5.34 1 3 0 39 235.375 4 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-(azocan-1-yl)-2-cycloprop…

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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) 3.43 7.61 -35.53 2 3 1 40 264.437 5 ↓
Hi High (pH 8-9.5) 3.43 7 -3.99 1 3 0 39 263.429 5 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-(azocan-1-yl)-2-cycloprop…

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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) 3.43 7.75 -34.83 2 3 1 40 264.437 5 ↓
Hi High (pH 8-9.5) 3.43 6.74 -3.16 1 3 0 39 263.429 5 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-(azocan-1-yl)-2-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 8.3 -37.82 2 3 1 40 250.41 5 ↓
Hi High (pH 8-9.5) 3.13 7.37 -6.32 1 3 0 39 249.402 5 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-(azocan-1-yl)-2-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 8.19 -38.45 2 3 1 40 250.41 5 ↓
Hi High (pH 8-9.5) 3.13 6.14 -3.49 1 3 0 39 249.402 5 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-(azocan-1-yl)-2-cycloprop…

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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) 3.64 9.06 -38.38 2 3 1 40 264.437 6 ↓
Hi High (pH 8-9.5) 3.64 8.13 -6.41 1 3 0 39 263.429 6 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-(azocan-1-yl)-2-cycloprop…

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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) 3.64 8.95 -39 2 3 1 40 264.437 6 ↓
Hi High (pH 8-9.5) 3.64 6.91 -3.47 1 3 0 39 263.429 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) 3.71 8.25 -30.85 2 4 1 43 297.463 8 ↓
Hi High (pH 8-9.5) 3.71 8.07 -3.48 1 4 0 42 296.455 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) 3.71 10.03 -33.63 2 4 1 43 297.463 8 ↓
Hi High (pH 8-9.5) 3.71 8.9 -3.96 1 4 0 42 296.455 8 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoic (2R)-3-(azocan-1-yl)-2-cycloprop…

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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 9.25 -66.42 3 4 1 61 269.409 6 ↓
Hi High (pH 8-9.5) 0.62 8.16 -33.73 2 4 0 60 268.401 6 ↓
Hi High (pH 8-9.5) 0.62 8.01 -39.47 2 4 0 57 268.401 6 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoic (2S)-3-(azocan-1-yl)-2-cycloprop…

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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 8.86 -59.45 3 4 1 61 269.409 6 ↓
Hi High (pH 8-9.5) 0.62 8.11 -29.4 2 4 0 60 268.401 6 ↓
Hi High (pH 8-9.5) 0.62 8.86 -34.86 2 4 0 57 268.401 6 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(azocan-1-yl)-2-cyclopropyl-propanamide (2S)-2-amino-3-(azocan-1-yl)-2-c…

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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) 1.33 3.79 -39.23 5 4 1 74 240.371 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(azocan-1-yl)-2-cyclopropyl-propanamide (2R)-2-amino-3-(azocan-1-yl)-2-c…

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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) 1.33 3.21 -31.47 5 4 1 74 240.371 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) 2.46 7.19 -31.02 3 4 1 57 255.382 5 ↓
Hi High (pH 8-9.5) 2.46 6.22 -3.28 2 4 0 56 254.374 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) 2.46 6.83 -34.08 3 4 1 57 255.382 5 ↓
Hi High (pH 8-9.5) 2.46 6.09 -3.61 2 4 0 56 254.374 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 8.11 -30.79 3 4 1 57 269.409 6 ↓
Hi High (pH 8-9.5) 2.84 7.31 -4.73 2 4 0 56 268.401 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 7.76 -33.85 3 4 1 57 269.409 6 ↓
Hi High (pH 8-9.5) 2.84 7.07 -3.03 2 4 0 56 268.401 6 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(ethylamino)propanamide (2R)-3-(azocan-1-yl)-2-cycloprop…

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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) 2.08 3.73 -33.79 4 4 1 60 268.425 6 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(ethylamino)propanamide (2S)-3-(azocan-1-yl)-2-cycloprop…

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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) 2.08 3.9 -35.62 4 4 1 60 268.425 6 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(propylamino)propanoic (2R)-3-(azocan-1-yl)-2-cycloprop…

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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) 1.12 10.01 -67.24 3 4 1 61 283.436 7 ↓
Hi High (pH 8-9.5) 1.12 8.92 -33.71 2 4 0 60 282.428 7 ↓
Hi High (pH 8-9.5) 1.12 8.76 -39.62 2 4 0 57 282.428 7 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(propylamino)propanoic (2S)-3-(azocan-1-yl)-2-cycloprop…

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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) 1.12 9.62 -60.14 3 4 1 61 283.436 7 ↓
Hi High (pH 8-9.5) 1.12 9.62 -35.01 2 4 0 57 282.428 7 ↓
Hi High (pH 8-9.5) 1.12 8.88 -29.45 2 4 0 60 282.428 7 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(isopropylamino)propanoic (2R)-3-(azocan-1-yl)-2-cycloprop…

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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) 0.91 9.3 -66.24 3 4 1 61 283.436 6 ↓
Hi High (pH 8-9.5) 0.91 8.88 -32.96 2 4 0 57 282.428 6 ↓
Hi High (pH 8-9.5) 0.91 8.07 -32.09 2 4 0 60 282.428 6 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(isopropylamino)propanoic (2S)-3-(azocan-1-yl)-2-cycloprop…

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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) 0.91 9.4 -60.01 3 4 1 61 283.436 6 ↓
Hi High (pH 8-9.5) 0.91 8.28 -34.76 2 4 0 57 282.428 6 ↓
Hi High (pH 8-9.5) 0.91 8.31 -29.9 2 4 0 60 282.428 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) 3.51 8.5 -32.82 2 4 1 43 297.463 7 ↓
Hi High (pH 8-9.5) 3.51 7.71 -3.25 1 4 0 42 296.455 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) 3.51 9.65 -30.07 2 4 1 43 297.463 7 ↓
Hi High (pH 8-9.5) 3.51 8.57 -3.58 1 4 0 42 296.455 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) 3.21 8.43 -32.71 2 4 1 43 283.436 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) 3.21 8.8 -30.02 2 4 1 43 283.436 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) 3.59 9.09 -32.19 2 4 1 43 297.463 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) 3.59 10.37 -29.89 2 4 1 43 297.463 8 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(methylamino)propanamide (2R)-3-(azocan-1-yl)-2-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 2.8 -33.83 4 4 1 60 254.398 5 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(methylamino)propanamide (2S)-3-(azocan-1-yl)-2-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 2.93 -35.82 4 4 1 60 254.398 5 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(propylamino)propanamide (2R)-3-(azocan-1-yl)-2-cycloprop…

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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) 2.58 4.49 -34.07 4 4 1 60 282.452 7 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(propylamino)propanamide (2S)-3-(azocan-1-yl)-2-cycloprop…

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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) 2.58 4.65 -36.08 4 4 1 60 282.452 7 ↓

Analogs

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Popular Name: (2R)-3-(azocan-1-yl)-2-cyclopropyl-2-(isopropylamino)propanamide (2R)-3-(azocan-1-yl)-2-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 5.54 -33.72 4 4 1 60 282.452 6 ↓
Lo Low (pH 4.5-6) 2.38 5.2 -105.37 5 4 2 64 283.46 6 ↓

Analogs

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Popular Name: (2S)-3-(azocan-1-yl)-2-cyclopropyl-2-(isopropylamino)propanamide (2S)-3-(azocan-1-yl)-2-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 4.33 -33.92 4 4 1 60 282.452 6 ↓
Lo Low (pH 4.5-6) 2.38 5.48 -110.63 5 4 2 64 283.46 6 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(azocan-1-yl)-2-cyclopropyl-propanoic (2S)-2-amino-3-(azocan-1-yl)-2-c…

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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) -0.13 6.97 -66.59 4 4 1 72 241.355 4 ↓
Mid Mid (pH 6-8) -0.13 6.7 -35.58 3 4 0 71 240.347 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(azocan-1-yl)-2-cyclopropyl-propanoic (2R)-2-amino-3-(azocan-1-yl)-2-c…

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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) -0.13 6.93 -67.74 4 4 1 72 241.355 4 ↓
Mid Mid (pH 6-8) -0.13 6.6 -34.53 3 4 0 71 240.347 4 ↓

Parameters Provided:

ring.id = 243646
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 = 243646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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