UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-cyclopropyl-1-(4-propyl-1-piperidyl)propan-2-amine (2R)-2-cyclopropyl-1-(4-propyl-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) 3.45 7.13 -109.68 4 2 2 32 226.408 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-1-(4-propyl-1-piperidyl)propan-2-amine (2S)-2-cyclopropyl-1-(4-propyl-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) 3.45 7.63 -113.74 4 2 2 32 226.408 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(3S,5R)-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) 1.70 6.38 -119.81 4 2 2 32 198.354 3 ↓
Mid Mid (pH 6-8) 1.70 6.06 -32.48 3 2 1 30 197.346 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(3S,5S)-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) 1.70 6.38 -117.87 4 2 2 32 198.354 3 ↓
Mid Mid (pH 6-8) 1.70 6.04 -31.92 3 2 1 30 197.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(3R,5R)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(3R,5R)-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) 1.70 6.39 -118.1 4 2 2 32 198.354 3 ↓
Mid Mid (pH 6-8) 1.70 6.06 -31.9 3 2 1 30 197.346 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-2-[(3S,5R)-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) 2.61 7.89 -113.19 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.61 5.97 -33.05 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.61 6.59 -31.85 2 2 1 16 211.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-2-[(3S,5S)-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) 2.61 7.89 -111.05 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.61 6.35 -33.16 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.61 6.59 -31.12 2 2 1 16 211.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-2-[(3R,5R)-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) 2.61 7.9 -111.44 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.61 6.34 -33.55 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.61 6.59 -31.31 2 2 1 16 211.373 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-N-ethyl-ethanamine (1R)-1-cyclopropyl-2-[(3S,5R)-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) 2.98 8.72 -112.68 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 2.98 6.82 -31.71 2 2 1 20 225.4 5 ↓
Hi High (pH 8-9.5) 2.98 7.56 -29.27 2 2 1 16 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-N-ethyl-ethanamine (1S)-1-cyclopropyl-2-[(3S,5R)-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) 2.98 9.03 -108.74 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 2.98 7.07 -34.56 2 2 1 20 225.4 5 ↓
Hi High (pH 8-9.5) 2.98 7.89 -29.19 2 2 1 16 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-N-ethyl-ethanamine (1R)-1-cyclopropyl-2-[(3S,5S)-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) 2.98 8.64 -107.06 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 2.98 7.01 -34.44 2 2 1 20 225.4 5 ↓
Hi High (pH 8-9.5) 2.98 7.57 -28.88 2 2 1 16 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-N-ethyl-ethanamine (1S)-1-cyclopropyl-2-[(3S,5S)-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) 2.98 8.75 -110.72 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 2.98 8.88 -31.95 2 2 1 20 225.4 5 ↓
Hi High (pH 8-9.5) 2.98 7.92 -28.81 2 2 1 16 225.4 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(4-methyl-1-piperidyl)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) 1.23 5.82 -118.37 4 2 2 32 184.327 3 ↓
Mid Mid (pH 6-8) 1.23 5.47 -32.91 3 2 1 30 183.319 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(4-methyl-1-piperidyl)ethanamine (1S)-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) 1.23 6.02 -118.82 4 2 2 32 184.327 3 ↓
Mid Mid (pH 6-8) 1.23 5.63 -29.66 3 2 1 30 183.319 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-(4-methyl-1-piperidyl)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) 2.13 7.25 -105.99 3 2 2 21 198.354 4 ↓
Mid Mid (pH 6-8) 2.13 6.2 -29.63 2 2 1 16 197.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-methyl-2-(4-methyl-1-piperidyl)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) 2.13 7.36 -112.3 3 2 2 21 198.354 4 ↓
Mid Mid (pH 6-8) 2.13 6.76 -33.2 2 2 1 16 197.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-(4-methyl-1-piperidyl)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) 2.51 8.07 -106.97 3 2 2 21 212.381 5 ↓
Hi High (pH 8-9.5) 2.51 6.06 -34.25 2 2 1 20 211.373 5 ↓
Hi High (pH 8-9.5) 2.51 6.99 -29.66 2 2 1 16 211.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-(4-methyl-1-piperidyl)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) 2.51 8.18 -111.26 3 2 2 21 212.381 5 ↓
Hi High (pH 8-9.5) 2.51 8.24 -31.37 2 2 1 20 211.373 5 ↓
Hi High (pH 8-9.5) 2.51 7.33 -29.47 2 2 1 16 211.373 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(4-methyl-1-piperidyl)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) 3.01 8.82 -108.86 3 2 2 21 226.408 6 ↓
Hi High (pH 8-9.5) 3.01 6.8 -34.93 2 2 1 20 225.4 6 ↓
Hi High (pH 8-9.5) 3.01 7.75 -29.94 2 2 1 16 225.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropyl-2-(4-methyl-1-piperidyl)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) 3.01 8.93 -113.32 3 2 2 21 226.408 6 ↓
Hi High (pH 8-9.5) 3.01 8.09 -29.84 2 2 1 16 225.4 6 ↓
Hi High (pH 8-9.5) 3.01 9 -31.96 2 2 1 20 225.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(2R)-2-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(2R)-2-met…

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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) 1.31 5.69 -114.37 4 2 2 32 184.327 3 ↓
Hi High (pH 8-9.5) 1.31 3.89 -36.86 3 2 1 31 183.319 3 ↓
Mid Mid (pH 6-8) 1.31 5.36 -30.18 3 2 1 30 183.319 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2S)-2-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(2S)-2-met…

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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) 1.31 5.38 -109.18 4 2 2 32 184.327 3 ↓
Hi High (pH 8-9.5) 1.31 3.81 -36.24 3 2 1 31 183.319 3 ↓
Mid Mid (pH 6-8) 1.31 5.06 -29.6 3 2 1 30 183.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(2R)-2-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 2.22 7.21 -107.83 3 2 2 21 198.354 4 ↓
Hi High (pH 8-9.5) 2.22 5.31 -32.78 2 2 1 20 197.346 4 ↓
Mid Mid (pH 6-8) 2.22 6.06 -27.27 2 2 1 16 197.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(2S)-2-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 2.22 7.09 -102.84 3 2 2 21 198.354 4 ↓
Hi High (pH 8-9.5) 2.22 5.36 -32.09 2 2 1 20 197.346 4 ↓
Mid Mid (pH 6-8) 2.22 7.03 -27.15 2 2 1 16 197.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-[(2S)-2-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-N-ethyl-2-[(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) 2.60 7.95 -103.47 3 2 2 21 212.381 5 ↓
Hi High (pH 8-9.5) 2.60 6.26 -30.59 2 2 1 20 211.373 5 ↓
Hi High (pH 8-9.5) 2.60 6.83 -29.91 2 2 1 16 211.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-[(2S)-2-methyl-1-piperidyl]ethanamine (1S)-1-cyclopropyl-N-ethyl-2-[(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) 2.60 8.05 -107.18 3 2 2 21 212.381 5 ↓
Hi High (pH 8-9.5) 2.60 8.3 -31.26 2 2 1 20 211.373 5 ↓
Hi High (pH 8-9.5) 2.60 7.22 -27.13 2 2 1 16 211.373 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-[(2S)-2-methyl-1-piperidyl]ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-[(2S)-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) 3.10 8.71 -105.26 3 2 2 21 226.408 6 ↓
Hi High (pH 8-9.5) 3.10 7.02 -31.2 2 2 1 20 225.4 6 ↓
Hi High (pH 8-9.5) 3.10 7.59 -30.05 2 2 1 16 225.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropyl-2-[(2S)-2-methyl-1-piperidyl]ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-[(2S)-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) 3.10 8.8 -109.19 3 2 2 21 226.408 6 ↓
Hi High (pH 8-9.5) 3.10 7.98 -27.45 2 2 1 16 225.4 6 ↓
Hi High (pH 8-9.5) 3.10 9.05 -31.81 2 2 1 20 225.4 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(3R)-3-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(3R)-3-met…

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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) 1.23 5.79 -118.1 4 2 2 32 184.327 3 ↓
Hi High (pH 8-9.5) 1.23 3.84 -36.93 3 2 1 31 183.319 3 ↓
Mid Mid (pH 6-8) 1.23 5.44 -32.39 3 2 1 30 183.319 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(3S)-3-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(3S)-3-met…

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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) 1.23 5.99 -118.61 4 2 2 32 184.327 3 ↓
Hi High (pH 8-9.5) 1.23 4.08 -37.24 3 2 1 31 183.319 3 ↓
Mid Mid (pH 6-8) 1.23 5.69 -32.49 3 2 1 30 183.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(3R)-3-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 2.13 7.22 -105.54 3 2 2 21 198.354 4 ↓
Hi High (pH 8-9.5) 2.13 5.18 -35.66 2 2 1 20 197.346 4 ↓
Mid Mid (pH 6-8) 2.13 6.01 -31.7 2 2 1 16 197.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(3S)-3-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 2.13 7.3 -111.61 3 2 2 21 198.354 4 ↓
Hi High (pH 8-9.5) 2.13 5.39 -32.76 2 2 1 20 197.346 4 ↓
Mid Mid (pH 6-8) 2.13 6 -31.66 2 2 1 16 197.346 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-[(3S)-3-methyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-N-ethyl-2-[(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) 2.51 8.13 -111.09 3 2 2 21 212.381 5 ↓
Hi High (pH 8-9.5) 2.51 6.24 -31.38 2 2 1 20 211.373 5 ↓
Hi High (pH 8-9.5) 2.51 6.97 -29.07 2 2 1 16 211.373 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-[(3S)-3-methyl-1-piperidyl]ethanamine (1S)-1-cyclopropyl-N-ethyl-2-[(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) 2.51 8.44 -107.48 3 2 2 21 212.381 5 ↓
Hi High (pH 8-9.5) 2.51 6.48 -34.43 2 2 1 20 211.373 5 ↓
Hi High (pH 8-9.5) 2.51 7.3 -29 2 2 1 16 211.373 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-[(3S)-3-methyl-1-piperidyl]ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-[(3S)-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) 3.01 8.89 -113.23 3 2 2 21 226.408 6 ↓
Hi High (pH 8-9.5) 3.01 7 -32.04 2 2 1 20 225.4 6 ↓
Hi High (pH 8-9.5) 3.01 7.72 -29.37 2 2 1 16 225.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropyl-2-[(3S)-3-methyl-1-piperidyl]ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-[(3S)-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) 3.01 9.2 -109.35 3 2 2 21 226.408 6 ↓
Hi High (pH 8-9.5) 3.01 7.24 -35.16 2 2 1 20 225.4 6 ↓
Hi High (pH 8-9.5) 3.01 8.06 -29.4 2 2 1 16 225.4 6 ↓

Analogs

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Popular Name: (1-cyclopropyl-2-piperidin-1-ylethyl)amine (1-cyclopropyl-2-piperidin-1-yle…

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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) 0.98 5.2 -116.39 4 2 2 32 170.3 3 ↓
Mid Mid (pH 6-8) 0.98 4.85 -32.05 3 2 1 30 169.292 3 ↓
Mid Mid (pH 6-8) 0.98 3.28 -36.51 3 2 1 31 169.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-cyclopropyl-2-piperidin-1-ylethyl)amine (1-cyclopropyl-2-piperidin-1-yle…

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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) 0.98 5.41 -116.71 4 2 2 32 170.3 3 ↓
Mid Mid (pH 6-8) 0.98 3.51 -36.88 3 2 1 31 169.292 3 ↓
Mid Mid (pH 6-8) 0.98 5.02 -28.87 3 2 1 30 169.292 3 ↓

Analogs

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Popular Name: (1-cyclopropyl-2-piperidin-1-ylethyl)methylamine (1-cyclopropyl-2-piperidin-1-yle…

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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 6.61 -104.32 3 2 2 21 184.327 4 ↓
Mid Mid (pH 6-8) 1.89 4.62 -35.64 2 2 1 20 183.319 4 ↓
Mid Mid (pH 6-8) 1.89 5.52 -28.49 2 2 1 16 183.319 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-cyclopropyl-2-piperidin-1-ylethyl)methylamine (1-cyclopropyl-2-piperidin-1-yle…

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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 7.01 -105.48 3 2 2 21 184.327 4 ↓
Mid Mid (pH 6-8) 1.89 5.06 -35.95 2 2 1 20 183.319 4 ↓
Mid Mid (pH 6-8) 1.89 5.76 -29.77 2 2 1 16 183.319 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-(1-piperidyl)ethanamine (1R)-1-cyclopropyl-N-ethyl-2-(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) 2.27 7.54 -109.48 3 2 2 21 198.354 5 ↓
Hi High (pH 8-9.5) 2.27 6.38 -28.8 2 2 1 16 197.346 5 ↓
Mid Mid (pH 6-8) 2.27 5.65 -31.11 2 2 1 20 197.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-(1-piperidyl)ethanamine (1S)-1-cyclopropyl-N-ethyl-2-(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) 2.27 7.84 -105.97 3 2 2 21 198.354 5 ↓
Hi High (pH 8-9.5) 2.27 6.71 -28.74 2 2 1 16 197.346 5 ↓
Mid Mid (pH 6-8) 2.27 5.89 -34.36 2 2 1 20 197.346 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2S,6R)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(2S,6R)-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) 1.64 5.96 -107.77 4 2 2 32 198.354 3 ↓
Mid Mid (pH 6-8) 1.64 5.95 -26.42 3 2 1 30 197.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(2S,6S)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(2S,6S)-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) 1.64 5.87 -111.66 4 2 2 32 198.354 3 ↓
Mid Mid (pH 6-8) 1.64 5.89 -26.36 3 2 1 30 197.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(2R,6R)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-cyclopropyl-2-[(2R,6R)-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) 1.64 5.85 -113.67 4 2 2 32 198.354 3 ↓
Mid Mid (pH 6-8) 1.64 5.47 -25.84 3 2 1 30 197.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(2S,6R)-2,6-dimethyl-1-piperidyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-2-[(2S,6R)-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) 2.55 6.68 -100.24 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.55 4.59 -37.04 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.55 7.5 -26.18 2 2 1 16 211.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(2S,6S)-2,6-dimethyl-1-piperidyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-2-[(2S,6S)-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) 2.55 7.62 -102.34 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.55 5.96 -36.24 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.55 7.42 -26.22 2 2 1 16 211.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(2R,6R)-2,6-dimethyl-1-piperidyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-2-[(2R,6R)-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) 2.55 6.91 -101.2 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.55 7.44 -32.77 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.55 6.04 -28.26 2 2 1 16 211.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(2S,6R)-2,6-dimethyl-1-piperidyl]-N-ethyl-ethanamine (1R)-1-cyclopropyl-2-[(2S,6R)-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) 2.93 8.38 -101.47 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 2.93 6.56 -30.63 2 2 1 20 225.4 5 ↓
Hi High (pH 8-9.5) 2.93 6.95 -29.23 2 2 1 16 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-[(2S,6R)-2,6-dimethyl-1-piperidyl]-N-ethyl-ethanamine (1S)-1-cyclopropyl-2-[(2S,6R)-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) 2.93 8.35 -102.76 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 2.93 6.31 -31.19 2 2 1 20 225.4 5 ↓
Hi High (pH 8-9.5) 2.93 8.44 -26.75 2 2 1 16 225.4 5 ↓

Parameters Provided:

ring.id = 16857
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 = 16857 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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