UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-3-piperidyl]methanamine [(2S,3S)-2-(2,5-dimethyl-3-thien…

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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) 1.53 4.72 -41.72 3 2 1 31 239.408 2 ↓
Mid Mid (pH 6-8) 1.53 6.35 -104.22 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-3-piperidyl]methanamine [(2R,3S)-2-(2,5-dimethyl-3-thien…

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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) 1.53 5.8 -42.76 3 2 1 31 239.408 2 ↓
Mid Mid (pH 6-8) 1.53 6.28 -101.3 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-3-piperidyl]methanamine [(2S,3R)-2-(2,5-dimethyl-3-thien…

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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) 1.53 5.25 -42.84 3 2 1 31 239.408 2 ↓
Mid Mid (pH 6-8) 1.53 6.27 -101.8 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-3-piperidyl]methanamine [(2R,3R)-2-(2,5-dimethyl-3-thien…

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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) 1.53 4.74 -41.76 3 2 1 31 239.408 2 ↓
Mid Mid (pH 6-8) 1.53 6.33 -104.51 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(3-thienyl)-3-piperidyl]methanamine [(2R,3R)-1-methyl-2-(3-thienyl)-…

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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) 1.09 3.06 -41.83 3 2 1 31 211.354 2 ↓
Mid Mid (pH 6-8) 1.09 4.9 -104.74 4 2 2 32 212.362 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(3-thienyl)-3-piperidyl]methanamine [(2R,3S)-1-methyl-2-(3-thienyl)-…

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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) 1.09 2.81 -42.56 3 2 1 31 211.354 2 ↓
Mid Mid (pH 6-8) 1.09 4.98 -100.53 4 2 2 32 212.362 2 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(3-thienyl)-3-piperidyl]methanamine N-methyl-1-[(2S,3S)-1-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) 2.07 4.93 -36.78 2 2 1 20 225.381 3 ↓
Mid Mid (pH 6-8) 2.07 6.77 -99.66 3 2 2 21 226.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(3-thienyl)-3-piperidyl]methanamine N-methyl-1-[(2S,3R)-1-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) 2.07 4.67 -37.56 2 2 1 20 225.381 3 ↓
Mid Mid (pH 6-8) 2.07 6.83 -96.02 3 2 2 21 226.389 3 ↓

Analogs

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Popular Name: [(2R,3R)-1-ethyl-2-(3-thienyl)-3-piperidyl]methanamine [(2R,3R)-1-ethyl-2-(3-thienyl)-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) 1.47 3.83 -41.96 3 2 1 31 225.381 3 ↓
Mid Mid (pH 6-8) 1.47 5.53 -103.8 4 2 2 32 226.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(3-thienyl)-3-piperidyl]methanamine [(2R,3S)-1-ethyl-2-(3-thienyl)-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) 1.47 3.59 -42.53 3 2 1 31 225.381 3 ↓
Mid Mid (pH 6-8) 1.47 5.61 -100.08 4 2 2 32 226.389 3 ↓

Analogs

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Popular Name: 1-[(2R,3R)-1-ethyl-2-(3-thienyl)-3-piperidyl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(3-thienyl)…

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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) 2.45 5.7 -36.84 2 2 1 20 239.408 4 ↓
Mid Mid (pH 6-8) 2.45 7.4 -98.64 3 2 2 21 240.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-ethyl-2-(3-thienyl)-3-piperidyl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(3-thienyl)…

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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) 2.45 5.47 -37.49 2 2 1 20 239.408 4 ↓
Mid Mid (pH 6-8) 2.45 7.48 -95.5 3 2 2 21 240.416 4 ↓

Analogs

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Popular Name: [(2R,3R)-1-propyl-2-(3-thienyl)-3-piperidyl]methanamine [(2R,3R)-1-propyl-2-(3-thienyl)-…

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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) 1.97 4.57 -42.12 3 2 1 31 239.408 4 ↓
Mid Mid (pH 6-8) 1.97 6.27 -105.3 4 2 2 32 240.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-propyl-2-(3-thienyl)-3-piperidyl]methanamine [(2R,3S)-1-propyl-2-(3-thienyl)-…

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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) 1.97 4.34 -42.47 3 2 1 31 239.408 4 ↓
Mid Mid (pH 6-8) 1.97 6.35 -101.35 4 2 2 32 240.416 4 ↓

Analogs

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Popular Name: [(2R,3R)-1-isopropyl-2-(3-thienyl)-3-piperidyl]methanamine [(2R,3R)-1-isopropyl-2-(3-thieny…

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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) 1.76 4.22 -41.51 3 2 1 31 239.408 3 ↓
Mid Mid (pH 6-8) 1.76 5.84 -103.23 4 2 2 32 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-isopropyl-2-(3-thienyl)-3-piperidyl]methanamine [(2R,3S)-1-isopropyl-2-(3-thieny…

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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) 1.76 3.91 -42.18 3 2 1 31 239.408 3 ↓
Mid Mid (pH 6-8) 1.76 5.89 -99.39 4 2 2 32 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(3-thienyl)-3-piperidyl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(3-thieny…

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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) 2.10 5.79 -35.52 2 2 1 20 239.408 4 ↓
Mid Mid (pH 6-8) 2.10 7.63 -100.09 3 2 2 21 240.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(3-thienyl)-3-piperidyl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(3-thieny…

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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) 2.10 5.53 -36.49 2 2 1 20 239.408 4 ↓
Mid Mid (pH 6-8) 2.10 7.69 -96.17 3 2 2 21 240.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-piperidin-3-amine (2R,3R)-2-(2,5-dimethyl-3-thieny…

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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) 1.22 4.48 -35.72 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.22 4.19 -2.43 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.22 6.19 -108.87 4 2 2 32 226.389 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-piperidin-3-amine (2S,3R)-2-(2,5-dimethyl-3-thieny…

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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) 1.22 5.17 -38.85 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.22 4.76 -2.44 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.22 5.83 -32.68 3 2 1 30 225.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-piperidin-3-amine (2R,3S)-2-(2,5-dimethyl-3-thieny…

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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) 1.22 4.23 -40.75 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.22 4.34 -1.96 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.22 6.18 -106.75 4 2 2 32 226.389 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-piperidin-3-amine (2S,3S)-2-(2,5-dimethyl-3-thieny…

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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) 1.22 4.52 -35.84 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.22 3.84 -2.01 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.22 5.85 -29.04 3 2 1 30 225.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(3-thienyl)piperidin-3-amine (2S,3S)-1-methyl-2-(3-thienyl)pi…

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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) 0.78 2.98 -36.18 3 2 1 31 197.327 1 ↓
Hi High (pH 8-9.5) 0.78 2.29 -1.37 2 2 0 29 196.319 1 ↓
Lo Low (pH 4.5-6) 0.78 4.53 -28.9 3 2 1 30 197.327 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(3-thienyl)piperidin-3-amine (2S,3R)-1-methyl-2-(3-thienyl)pi…

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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) 0.78 2.23 -39.07 3 2 1 31 197.327 1 ↓
Hi High (pH 8-9.5) 0.78 1.95 -1.88 2 2 0 29 196.319 1 ↓
Lo Low (pH 4.5-6) 0.78 4.41 -105.87 4 2 2 32 198.335 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-ethyl-piperidin-3-amine (2S,3S)-2-(2,5-dimethyl-3-thieny…

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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) 1.60 5.26 -35.94 3 2 1 31 239.408 2 ↓
Mid Mid (pH 6-8) 1.60 4.6 -1.88 2 2 0 29 238.4 2 ↓
Mid Mid (pH 6-8) 1.60 6.48 -27.45 3 2 1 30 239.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-ethyl-piperidin-3-amine (2S,3R)-2-(2,5-dimethyl-3-thieny…

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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) 1.60 5.79 -39.03 3 2 1 31 239.408 2 ↓
Mid Mid (pH 6-8) 1.60 5.62 -2.33 2 2 0 29 238.4 2 ↓
Mid Mid (pH 6-8) 1.60 6.45 -30.92 3 2 1 30 239.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-ethyl-2-(3-thienyl)piperidin-3-amine (2S,3S)-1-ethyl-2-(3-thienyl)pip…

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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 3.74 -36.4 3 2 1 31 211.354 2 ↓
Mid Mid (pH 6-8) 1.15 5.17 -27.43 3 2 1 30 211.354 2 ↓
Mid Mid (pH 6-8) 1.15 3.07 -1.19 2 2 0 29 210.346 2 ↓

Analogs

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Popular Name: (2S,3R)-1-ethyl-2-(3-thienyl)piperidin-3-amine (2S,3R)-1-ethyl-2-(3-thienyl)pip…

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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 3.02 -39.19 3 2 1 31 211.354 2 ↓
Mid Mid (pH 6-8) 1.15 4.74 -31.03 3 2 1 30 211.354 2 ↓
Mid Mid (pH 6-8) 1.15 2.73 -1.7 2 2 0 29 210.346 2 ↓

Analogs

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Popular Name: (2S,3S)-1-propyl-2-(3-thienyl)piperidin-3-amine (2S,3S)-1-propyl-2-(3-thienyl)pi…

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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) 1.66 4.48 -36.64 3 2 1 31 225.381 3 ↓
Hi High (pH 8-9.5) 1.66 3.81 -1.12 2 2 0 29 224.373 3 ↓
Mid Mid (pH 6-8) 1.66 5.92 -27.84 3 2 1 30 225.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-propyl-2-(3-thienyl)piperidin-3-amine (2S,3R)-1-propyl-2-(3-thienyl)pi…

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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) 1.66 3.77 -39.17 3 2 1 31 225.381 3 ↓
Hi High (pH 8-9.5) 1.66 3.48 -1.64 2 2 0 29 224.373 3 ↓
Mid Mid (pH 6-8) 1.66 5.48 -31.53 3 2 1 30 225.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isopropyl-2-(3-thienyl)piperidin-3-amine (2S,3S)-1-isopropyl-2-(3-thienyl…

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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) 1.45 4.07 -36.45 3 2 1 31 225.381 2 ↓
Hi High (pH 8-9.5) 1.45 3.43 -0.95 2 2 0 29 224.373 2 ↓
Mid Mid (pH 6-8) 1.45 5.8 -107.73 4 2 2 32 226.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isopropyl-2-(3-thienyl)piperidin-3-amine (2S,3R)-1-isopropyl-2-(3-thienyl…

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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) 1.45 3.3 -39.02 3 2 1 31 225.381 2 ↓
Hi High (pH 8-9.5) 1.45 3.02 -1.55 2 2 0 29 224.373 2 ↓
Mid Mid (pH 6-8) 1.45 5.31 -104.4 4 2 2 32 226.389 2 ↓

Analogs

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Popular Name: (2S,3S)-1-tert-butyl-2-(3-thienyl)piperidin-3-amine (2S,3S)-1-tert-butyl-2-(3-thieny…

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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 4.08 -37.37 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 1.96 3.43 -0.93 2 2 0 29 238.4 2 ↓
Mid Mid (pH 6-8) 1.96 5.78 -107.22 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-tert-butyl-2-(3-thienyl)piperidin-3-amine (2S,3R)-1-tert-butyl-2-(3-thieny…

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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 3.18 -39.31 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 1.96 2.9 -1.35 2 2 0 29 238.4 2 ↓
Mid Mid (pH 6-8) 1.96 5.14 -104.01 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isobutyl-2-(3-thienyl)piperidin-3-amine (2S,3S)-1-isobutyl-2-(3-thienyl)…

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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) 1.90 5.48 -37.2 3 2 1 31 239.408 3 ↓
Hi High (pH 8-9.5) 1.90 4.77 -0.85 2 2 0 29 238.4 3 ↓
Mid Mid (pH 6-8) 1.90 6.6 -27.37 3 2 1 30 239.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isobutyl-2-(3-thienyl)piperidin-3-amine (2S,3R)-1-isobutyl-2-(3-thienyl)…

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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) 1.90 4.73 -39.39 3 2 1 31 239.408 3 ↓
Hi High (pH 8-9.5) 1.90 4.44 -1.39 2 2 0 29 238.4 3 ↓
Mid Mid (pH 6-8) 1.90 6.16 -30.94 3 2 1 30 239.408 3 ↓

Analogs

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Popular Name: (2S,3S)-1-(2-methoxyethyl)-2-(3-thienyl)piperidin-3-amine (2S,3S)-1-(2-methoxyethyl)-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) 0.76 2.83 -35.17 3 3 1 40 241.38 4 ↓
Hi High (pH 8-9.5) 0.76 2.15 -2.33 2 3 0 38 240.372 4 ↓
Lo Low (pH 4.5-6) 0.76 4.69 -106.13 4 3 2 41 242.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-(2-methoxyethyl)-2-(3-thienyl)piperidin-3-amine (2S,3R)-1-(2-methoxyethyl)-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) 0.76 2.11 -40.29 3 3 1 40 241.38 4 ↓
Hi High (pH 8-9.5) 0.76 1.82 -2.98 2 3 0 38 240.372 4 ↓
Lo Low (pH 4.5-6) 0.76 4.2 -106.01 4 3 2 41 242.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-propyl-piperidin-3-amine (2S,3S)-2-(2,5-dimethyl-3-thieny…

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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) 2.10 6.02 -36.28 3 2 1 31 253.435 3 ↓
Hi High (pH 8-9.5) 2.10 5.35 -1.73 2 2 0 29 252.427 3 ↓
Mid Mid (pH 6-8) 2.10 7.23 -27.73 3 2 1 30 253.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-propyl-piperidin-3-amine (2S,3R)-2-(2,5-dimethyl-3-thieny…

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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) 2.10 6.55 -39.11 3 2 1 31 253.435 3 ↓
Hi High (pH 8-9.5) 2.10 6.37 -2.25 2 2 0 29 252.427 3 ↓
Mid Mid (pH 6-8) 2.10 7.2 -31.32 3 2 1 30 253.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-isopropyl-piperidin-3-amine (2R,3R)-2-(2,5-dimethyl-3-thieny…

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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) 1.90 5.52 -35.88 3 2 1 31 253.435 2 ↓
Hi High (pH 8-9.5) 1.90 5.24 -2.05 2 2 0 29 252.427 2 ↓
Mid Mid (pH 6-8) 1.90 7.16 -106.86 4 2 2 32 254.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-isopropyl-piperidin-3-amine (2S,3R)-2-(2,5-dimethyl-3-thieny…

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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) 1.90 6.22 -39.02 3 2 1 31 253.435 2 ↓
Hi High (pH 8-9.5) 1.90 5.95 -2.19 2 2 0 29 252.427 2 ↓
Mid Mid (pH 6-8) 1.90 6.99 -103.88 4 2 2 32 254.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-isopropyl-piperidin-3-amine (2R,3S)-2-(2,5-dimethyl-3-thieny…

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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) 1.90 5.29 -40.73 3 2 1 31 253.435 2 ↓
Hi High (pH 8-9.5) 1.90 5.37 -1.64 2 2 0 29 252.427 2 ↓
Mid Mid (pH 6-8) 1.90 6.99 -104.68 4 2 2 32 254.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-isopropyl-piperidin-3-amine (2S,3S)-2-(2,5-dimethyl-3-thieny…

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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) 1.90 5.67 -36.18 3 2 1 31 253.435 2 ↓
Hi High (pH 8-9.5) 1.90 5.02 -1.55 2 2 0 29 252.427 2 ↓
Mid Mid (pH 6-8) 1.90 7.19 -107.1 4 2 2 32 254.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-tert-butyl-2-(2,5-dimethyl-3-thienyl)piperidin-3-amine (2R,3R)-1-tert-butyl-2-(2,5-dime…

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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) 2.41 5.39 -37.17 3 2 1 31 267.462 2 ↓
Hi High (pH 8-9.5) 2.41 5.22 -1.62 2 2 0 29 266.454 2 ↓
Mid Mid (pH 6-8) 2.41 7.1 -106.66 4 2 2 32 268.47 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-tert-butyl-2-(2,5-dimethyl-3-thienyl)piperidin-3-amine (2S,3R)-1-tert-butyl-2-(2,5-dime…

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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) 2.41 5.63 -39.27 3 2 1 31 267.462 2 ↓
Hi High (pH 8-9.5) 2.41 5.32 -1.85 2 2 0 29 266.454 2 ↓
Mid Mid (pH 6-8) 2.41 6.49 -104.25 4 2 2 32 268.47 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-tert-butyl-2-(2,5-dimethyl-3-thienyl)piperidin-3-amine (2R,3S)-1-tert-butyl-2-(2,5-dime…

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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) 2.41 4.61 -40 3 2 1 31 267.462 2 ↓
Hi High (pH 8-9.5) 2.41 4.55 -1.47 2 2 0 29 266.454 2 ↓
Mid Mid (pH 6-8) 2.41 6.5 -103.88 4 2 2 32 268.47 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-tert-butyl-2-(2,5-dimethyl-3-thienyl)piperidin-3-amine (2S,3S)-1-tert-butyl-2-(2,5-dime…

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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) 2.41 5.44 -37.22 3 2 1 31 267.462 2 ↓
Hi High (pH 8-9.5) 2.41 4.8 -1.48 2 2 0 29 266.454 2 ↓
Mid Mid (pH 6-8) 2.41 7.11 -106.97 4 2 2 32 268.47 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-isobutyl-piperidin-3-amine (2R,3R)-2-(2,5-dimethyl-3-thieny…

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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) 2.34 6.82 -36.63 3 2 1 31 267.462 3 ↓
Hi High (pH 8-9.5) 2.34 6.56 -2.08 2 2 0 29 266.454 3 ↓
Mid Mid (pH 6-8) 2.34 7.91 -30.63 3 2 1 30 267.462 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-isobutyl-piperidin-3-amine (2S,3R)-2-(2,5-dimethyl-3-thieny…

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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) 2.34 6.51 -39.82 3 2 1 31 267.462 3 ↓
Hi High (pH 8-9.5) 2.34 6.33 -2.29 2 2 0 29 266.454 3 ↓
Mid Mid (pH 6-8) 2.34 7.88 -30.5 3 2 1 30 267.462 3 ↓

Parameters Provided:

ring.id = 460798
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 = 460798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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