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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2S)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanol (1S,2S)-2-[[(1-ethyl-4-piperidyl…

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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 4.97 -33.33 2 3 1 28 255.426 4 ↓
Mid Mid (pH 6-8) 2.28 7.21 -96.88 3 3 2 29 256.434 4 ↓
Mid Mid (pH 6-8) 2.28 5.2 -31.81 2 3 1 28 255.426 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanol (1S,2R)-2-[[(1-ethyl-4-piperidyl…

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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 5.39 -29.39 2 3 1 28 255.426 4 ↓
Mid Mid (pH 6-8) 2.28 7.64 -93.06 3 3 2 29 256.434 4 ↓
Mid Mid (pH 6-8) 2.28 6.2 -32.31 2 3 1 28 255.426 4 ↓

Analogs

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Popular Name: (1S,2S,4R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[(1-ethyl-4-piperi…

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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 5.55 -33.84 2 3 1 28 269.453 4 ↓
Mid Mid (pH 6-8) 2.28 7.82 -97.65 3 3 2 29 270.461 4 ↓
Mid Mid (pH 6-8) 2.28 5.84 -31.71 2 3 1 28 269.453 4 ↓

Analogs

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Popular Name: (1S,2R,4R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-methyl-cyclohexanol (1S,2R,4R)-2-[[(1-ethyl-4-piperi…

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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 5.21 -32.57 2 3 1 28 269.453 4 ↓
Mid Mid (pH 6-8) 2.28 7.46 -98.16 3 3 2 29 270.461 4 ↓
Mid Mid (pH 6-8) 2.28 5.32 -32.42 2 3 1 28 269.453 4 ↓

Analogs

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Popular Name: (1S,2S,4R)-4-ethyl-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanol (1S,2S,4R)-4-ethyl-2-[[(1-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) 2.97 6.24 -34.1 2 3 1 28 283.48 5 ↓
Mid Mid (pH 6-8) 2.97 8.49 -98.38 3 3 2 29 284.488 5 ↓
Mid Mid (pH 6-8) 2.97 6.27 -32.34 2 3 1 28 283.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanol (1S,2S,4S)-4-ethyl-2-[[(1-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) 2.97 6.38 -29.31 2 3 1 28 283.48 5 ↓
Mid Mid (pH 6-8) 2.97 8.63 -94.08 3 3 2 29 284.488 5 ↓
Mid Mid (pH 6-8) 2.97 7.13 -32.61 2 3 1 28 283.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-ethyl-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanol (1R,2S,4R)-4-ethyl-2-[[(1-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) 2.97 6.07 -33.14 2 3 1 28 283.48 5 ↓
Mid Mid (pH 6-8) 2.97 6.26 -32.9 2 3 1 28 283.48 5 ↓
Mid Mid (pH 6-8) 2.97 8.32 -99.13 3 3 2 29 284.488 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-ethyl-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanol (1R,2S,4S)-4-ethyl-2-[[(1-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) 2.97 5.88 -36.22 2 3 1 28 283.48 5 ↓
Mid Mid (pH 6-8) 2.97 8.13 -104.64 3 3 2 29 284.488 5 ↓
Mid Mid (pH 6-8) 2.97 6.1 -35.68 2 3 1 28 283.48 5 ↓

Analogs

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Popular Name: (1S,2S,4R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-propyl-cyclohexanol (1S,2S,4R)-2-[[(1-ethyl-4-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 6.97 -33.91 2 3 1 28 297.507 6 ↓
Mid Mid (pH 6-8) 3.53 7.2 -31.62 2 3 1 28 297.507 6 ↓
Mid Mid (pH 6-8) 3.53 9.22 -98.2 3 3 2 29 298.515 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-propyl-cyclohexanol (1S,2S,4S)-2-[[(1-ethyl-4-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 7.14 -29.46 2 3 1 28 297.507 6 ↓
Mid Mid (pH 6-8) 3.53 7.69 -31.97 2 3 1 28 297.507 6 ↓
Mid Mid (pH 6-8) 3.53 9.39 -94.44 3 3 2 29 298.515 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-propyl-cyclohexanol (1R,2S,4R)-2-[[(1-ethyl-4-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 7.43 -29.89 2 3 1 28 297.507 6 ↓
Mid Mid (pH 6-8) 3.53 7.98 -31.74 2 3 1 28 297.507 6 ↓
Mid Mid (pH 6-8) 3.53 9.67 -93.89 3 3 2 29 298.515 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-propyl-cyclohexanol (1R,2S,4S)-2-[[(1-ethyl-4-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 6.64 -36.41 2 3 1 28 297.507 6 ↓
Mid Mid (pH 6-8) 3.53 8.89 -105.37 3 3 2 29 298.515 6 ↓
Mid Mid (pH 6-8) 3.53 6.75 -35.28 2 3 1 28 297.507 6 ↓

Analogs

33414799
33414799

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Popular Name: tert-butyl tert-butyl

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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) 3.84 8.66 -47.14 2 4 1 46 297.463 5 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]piperidin-4-amine N-[(1S)-1-cyclohexylethyl]piperi…

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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) 2.54 5.92 -105.27 4 2 2 33 212.381 3 ↓
Hi High (pH 8-9.5) 2.54 4.59 -35.51 3 2 1 29 211.373 3 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]piperidin-4-amine N-[(1R)-1-cyclohexylethyl]piperi…

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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) 2.54 5.96 -104.89 4 2 2 33 212.381 3 ↓
Hi High (pH 8-9.5) 2.54 4.63 -35.11 3 2 1 29 211.373 3 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylpropyl]-1-isopropyl-piperidin-4-amine N-[(1S)-1-cyclohexylpropyl]-1-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 7.4 -34.62 2 2 1 20 267.481 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylpropyl]-1-isopropyl-piperidin-4-amine N-[(1R)-1-cyclohexylpropyl]-1-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 7.2 -34.53 2 2 1 20 267.481 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) 4.12 8.54 -44.71 2 4 1 46 297.463 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) 4.12 8.5 -44.59 2 4 1 46 297.463 6 ↓

Analogs

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Popular Name: 1-[4-[[(1S)-1-cyclohexylpropyl]amino]-1-piperidyl]ethanone 1-[4-[[(1S)-1-cyclohexylpropyl]a…

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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) 3.03 7.74 -46.07 2 3 1 37 267.437 4 ↓

Analogs

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Popular Name: 1-[4-[[(1R)-1-cyclohexylpropyl]amino]-1-piperidyl]ethanone 1-[4-[[(1R)-1-cyclohexylpropyl]a…

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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) 3.03 7.69 -45.66 2 3 1 37 267.437 4 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylpropyl]-1-prop-2-ynyl-piperidin-4-amine N-[(1S)-1-cyclohexylpropyl]-1-pr…

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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) 3.83 7.35 -36.59 2 2 1 20 263.449 5 ↓
Lo Low (pH 4.5-6) 3.83 9.66 -105.19 3 2 2 21 264.457 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylpropyl]-1-prop-2-ynyl-piperidin-4-amine N-[(1R)-1-cyclohexylpropyl]-1-pr…

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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) 3.83 7.37 -36.63 2 2 1 20 263.449 5 ↓
Lo Low (pH 4.5-6) 3.83 9.65 -105.27 3 2 2 21 264.457 5 ↓

Analogs

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Popular Name: 4-[[(1S)-1-cyclohexylpropyl]amino]piperidine-1-carboxamide 4-[[(1S)-1-cyclohexylpropyl]amin…

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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) 2.95 5.22 -46.81 4 4 1 63 268.425 4 ↓

Analogs

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Popular Name: 4-[[(1R)-1-cyclohexylpropyl]amino]piperidine-1-carboxamide 4-[[(1R)-1-cyclohexylpropyl]amin…

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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) 2.95 5.16 -46.27 4 4 1 63 268.425 4 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylpropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[(1S)-1-cyclohexylpropyl]-1-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 7.36 -38.42 2 2 1 20 307.424 6 ↓
Lo Low (pH 4.5-6) 4.60 9.51 -110.31 3 2 2 21 308.432 6 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylpropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[(1R)-1-cyclohexylpropyl]-1-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 7.3 -38.27 2 2 1 20 307.424 6 ↓
Lo Low (pH 4.5-6) 4.60 9.51 -110.45 3 2 2 21 308.432 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylpropyl]piperidin-4-amine N-[(1S)-1-cyclohexylpropyl]piper…

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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) 3.08 6.64 -105.67 4 2 2 33 226.408 4 ↓
Hi High (pH 8-9.5) 3.08 5.3 -34.43 3 2 1 29 225.4 4 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylpropyl]piperidin-4-amine N-[(1R)-1-cyclohexylpropyl]piper…

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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) 3.08 6.28 -106.85 4 2 2 33 226.408 4 ↓
Hi High (pH 8-9.5) 3.08 4.95 -36.12 3 2 1 29 225.4 4 ↓

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 7.92 -46.13 2 4 1 46 283.436 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 7.95 -45.78 2 4 1 46 283.436 5 ↓

Analogs

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Popular Name: N-[[1-(dimethylamino)cyclohexyl]methyl]-1-prop-2-ynyl-piperidin-4-amine N-[[1-(dimethylamino)cyclohexyl]…

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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) 2.68 7.45 -116.21 3 3 2 24 279.472 5 ↓
Mid Mid (pH 6-8) 2.68 5.3 -36.9 2 3 1 23 278.464 5 ↓

Analogs

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Popular Name: 4-[[1-(dimethylamino)cyclohexyl]methylamino]piperidine-1-carboxamide 4-[[1-(dimethylamino)cyclohexyl]…

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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) 1.80 4.89 -126.51 5 5 2 67 284.448 4 ↓
Mid Mid (pH 6-8) 1.80 3.78 -38.65 4 5 1 63 283.44 4 ↓
Mid Mid (pH 6-8) 1.80 2.88 -46.86 4 5 1 66 283.44 4 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-2,2,6,6-tetramethyl-piperidin-4-amine N-[(1S)-1-cyclohexylethyl]-2,2,6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.51 7.2 -36.12 3 2 1 29 267.481 3 ↓
Hi High (pH 8-9.5) 4.51 7.12 -31.06 3 2 1 29 267.481 3 ↓
Mid Mid (pH 6-8) 4.51 8.17 -100.82 4 2 2 33 268.489 3 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-2,2,6,6-tetramethyl-piperidin-4-amine N-[(1R)-1-cyclohexylethyl]-2,2,6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.51 7.14 -36.12 3 2 1 29 267.481 3 ↓
Hi High (pH 8-9.5) 4.51 7.18 -30.82 3 2 1 29 267.481 3 ↓
Mid Mid (pH 6-8) 4.51 8.09 -100.8 4 2 2 33 268.489 3 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-1-isopropyl-piperidin-4-amine N-[(1S)-1-cyclohexylethyl]-1-iso…

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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) 3.81 7.14 -35.8 2 2 1 20 253.454 4 ↓
Lo Low (pH 4.5-6) 3.81 9.33 -101.9 3 2 2 21 254.462 4 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-1-isopropyl-piperidin-4-amine N-[(1R)-1-cyclohexylethyl]-1-iso…

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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) 3.81 6.99 -35.32 2 2 1 20 253.454 4 ↓
Lo Low (pH 4.5-6) 3.81 9.4 -101.45 3 2 2 21 254.462 4 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-1-propyl-piperidin-4-amine N-[(1S)-1-cyclohexylethyl]-1-pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 7.33 -35.92 2 2 1 20 253.454 5 ↓
Lo Low (pH 4.5-6) 4.01 9.55 -103.74 3 2 2 21 254.462 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-1-propyl-piperidin-4-amine N-[(1R)-1-cyclohexylethyl]-1-pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 7.36 -35.58 2 2 1 20 253.454 5 ↓
Lo Low (pH 4.5-6) 4.01 9.59 -103.4 3 2 2 21 254.462 5 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-1-ethylsulfonyl-piperidin-4-amine N-[(1S)-1-cyclohexylethyl]-1-eth…

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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) 2.89 5.64 -46.6 2 4 1 54 303.492 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-1-ethylsulfonyl-piperidin-4-amine N-[(1R)-1-cyclohexylethyl]-1-eth…

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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) 2.89 5.69 -46.32 2 4 1 54 303.492 5 ↓

Analogs

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Popular Name: 2-[4-[[(1S)-1-cyclohexylethyl]amino]-1-piperidyl]-N-methyl-acetamide 2-[4-[[(1S)-1-cyclohexylethyl]am…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 4.35 -40.78 3 4 1 49 282.452 5 ↓
Mid Mid (pH 6-8) 2.74 6.51 -107.6 4 4 2 50 283.46 5 ↓

Analogs

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Popular Name: 2-[4-[[(1R)-1-cyclohexylethyl]amino]-1-piperidyl]-N-methyl-acetamide 2-[4-[[(1R)-1-cyclohexylethyl]am…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 4.41 -40.49 3 4 1 49 282.452 5 ↓
Mid Mid (pH 6-8) 2.74 6.58 -107.25 4 4 2 50 283.46 5 ↓

Analogs

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Popular Name: 1-[4-[[(1S)-1-cyclohexylethyl]amino]-1-piperidyl]ethanone 1-[4-[[(1S)-1-cyclohexylethyl]am…

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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) 2.50 7.06 -47.39 2 3 1 37 253.41 3 ↓

Analogs

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Popular Name: 1-[4-[[(1R)-1-cyclohexylethyl]amino]-1-piperidyl]ethanone 1-[4-[[(1R)-1-cyclohexylethyl]am…

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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) 2.50 7.12 -46.85 2 3 1 37 253.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S)-1-cyclohexylethyl]amino]-1-piperidyl]acetamide 2-[4-[[(1S)-1-cyclohexylethyl]am…

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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) 1.87 2.86 -40.68 4 4 1 63 268.425 5 ↓
Mid Mid (pH 6-8) 1.87 5.04 -107.18 5 4 2 64 269.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1R)-1-cyclohexylethyl]amino]-1-piperidyl]acetamide 2-[4-[[(1R)-1-cyclohexylethyl]am…

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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) 1.87 2.92 -40.44 4 4 1 63 268.425 5 ↓
Mid Mid (pH 6-8) 1.87 5.11 -106.81 5 4 2 64 269.433 5 ↓

Analogs

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Popular Name: 1-[4-[[(1S)-1-cyclohexylethyl]amino]-1-piperidyl]-2-methoxy-ethanone 1-[4-[[(1S)-1-cyclohexylethyl]am…

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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) 2.44 7.31 -51.09 2 4 1 46 283.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R)-1-cyclohexylethyl]amino]-1-piperidyl]-2-methoxy-ethanone 1-[4-[[(1R)-1-cyclohexylethyl]am…

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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) 2.44 7.37 -50.51 2 4 1 46 283.436 5 ↓

Analogs

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Popular Name: 1-[4-[[(1S)-1-cyclohexylethyl]amino]-1-piperidyl]-2,2-dimethyl-propan-1-one 1-[4-[[(1S)-1-cyclohexylethyl]am…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 8.53 -48.6 2 3 1 37 295.491 4 ↓

Parameters Provided:

ring.id = 114439
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 = 114439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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