UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-methyl-2-thienyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.14 6.67 -39.55 3 2 1 31 293.5 3 ↓
Hi High (pH 8-9.5) 3.14 6.37 -1.23 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 3.14 8.89 -31.75 3 2 1 30 293.5 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-methyl-2-thienyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.14 6.65 -42.84 3 2 1 31 293.5 3 ↓
Hi High (pH 8-9.5) 3.14 6.94 -1.46 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 3.14 8.94 -115.12 4 2 2 32 294.508 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-methyl-2-thienyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.14 6.61 -42.83 3 2 1 31 293.5 3 ↓
Hi High (pH 8-9.5) 3.14 6.94 -1.3 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 3.14 8.64 -31.73 3 2 1 30 293.5 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-methyl-2-thienyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.14 7.22 -36.57 3 2 1 31 293.5 3 ↓
Hi High (pH 8-9.5) 3.14 6.52 -1.65 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 3.14 8.85 -32.01 3 2 1 30 293.5 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-methyl-2-thienyl)butan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.67 7.97 -35.31 3 2 1 31 307.527 4 ↓
Hi High (pH 8-9.5) 3.67 7.3 -1.51 2 2 0 29 306.519 4 ↓
Mid Mid (pH 6-8) 3.67 9.66 -32.1 3 2 1 30 307.527 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-methyl-2-thienyl)butan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.67 8.05 -40.79 3 2 1 31 307.527 4 ↓
Hi High (pH 8-9.5) 3.67 7.75 -1.22 2 2 0 29 306.519 4 ↓
Mid Mid (pH 6-8) 3.67 9.79 -115.04 4 2 2 32 308.535 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-methyl-2-thienyl)butan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.67 8.04 -40.34 3 2 1 31 307.527 4 ↓
Hi High (pH 8-9.5) 3.67 7.74 -1.19 2 2 0 29 306.519 4 ↓
Mid Mid (pH 6-8) 3.67 9.5 -31.71 3 2 1 30 307.527 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-methyl-2-thienyl)butan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.67 7.55 -39.07 3 2 1 31 307.527 4 ↓
Hi High (pH 8-9.5) 3.67 7.25 -1.04 2 2 0 29 306.519 4 ↓
Mid Mid (pH 6-8) 3.67 9.58 -29.12 3 2 1 30 307.527 4 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(5-chloro-2-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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) 3.31 5.96 -48.36 3 2 1 31 299.891 3 ↓
Hi High (pH 8-9.5) 3.31 5.61 -1.16 2 2 0 29 298.883 3 ↓
Mid Mid (pH 6-8) 3.31 7.76 -35.36 3 2 1 30 299.891 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(5-chloro-2-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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) 3.31 6.66 -42.4 3 2 1 31 299.891 3 ↓
Hi High (pH 8-9.5) 3.31 5.24 -1.68 2 2 0 29 298.883 3 ↓
Mid Mid (pH 6-8) 3.31 7.44 -32.76 3 2 1 30 299.891 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(5-bromo-2-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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 6.06 -48.39 3 2 1 31 344.342 3 ↓
Hi High (pH 8-9.5) 3.45 5.71 -1.19 2 2 0 29 343.334 3 ↓
Mid Mid (pH 6-8) 3.45 7.86 -35.43 3 2 1 30 344.342 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(5-bromo-2-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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 6.76 -42.41 3 2 1 31 344.342 3 ↓
Hi High (pH 8-9.5) 3.45 5.35 -1.67 2 2 0 29 343.334 3 ↓
Mid Mid (pH 6-8) 3.45 8.21 -126.16 4 2 2 32 345.35 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(4-bromo-2-thienyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.65 7.02 -39.86 3 2 1 31 358.369 3 ↓
Hi High (pH 8-9.5) 3.65 6.31 -1.24 2 2 0 29 357.361 3 ↓
Mid Mid (pH 6-8) 3.65 8.64 -34.97 3 2 1 30 358.369 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(4-bromo-2-thienyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.65 6.87 -38.52 3 2 1 31 358.369 3 ↓
Hi High (pH 8-9.5) 3.65 6.63 -0.95 2 2 0 29 357.361 3 ↓
Mid Mid (pH 6-8) 3.65 8.73 -119.44 4 2 2 32 359.377 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(4-bromo-2-thienyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.65 6.92 -38.86 3 2 1 31 358.369 3 ↓
Hi High (pH 8-9.5) 3.65 6.75 -0.97 2 2 0 29 357.361 3 ↓
Mid Mid (pH 6-8) 3.65 8.42 -34.55 3 2 1 30 358.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(4-bromo-2-thienyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.65 6.46 -41.72 3 2 1 31 358.369 3 ↓
Hi High (pH 8-9.5) 3.65 6.15 -0.91 2 2 0 29 357.361 3 ↓
Mid Mid (pH 6-8) 3.65 8.61 -31.9 3 2 1 30 358.369 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(5-methyl-2-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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) 2.73 6.17 -44.77 3 2 1 31 279.473 3 ↓
Hi High (pH 8-9.5) 2.73 6.01 -2.41 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.73 8.31 -118.57 4 2 2 32 280.481 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(5-methyl-2-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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) 2.73 6.87 -39.33 3 2 1 31 279.473 3 ↓
Hi High (pH 8-9.5) 2.73 5.82 -1.52 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.73 7.65 -29 3 2 1 30 279.473 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-methyl-2-thienyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.29 6.56 -38.99 3 2 1 31 293.5 3 ↓
Hi High (pH 8-9.5) 3.29 6.24 -1.05 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 3.29 8.59 -32 3 2 1 30 293.5 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-methyl-2-thienyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.29 6.84 -41.17 3 2 1 31 293.5 3 ↓
Hi High (pH 8-9.5) 3.29 6.69 -2.01 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 3.29 8.62 -113.94 4 2 2 32 294.508 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-methyl-2-thienyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.29 6.94 -41.2 3 2 1 31 293.5 3 ↓
Hi High (pH 8-9.5) 3.29 6.68 -1.02 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 3.29 8.67 -114.13 4 2 2 32 294.508 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-methyl-2-thienyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.29 6.93 -36.44 3 2 1 31 293.5 3 ↓
Hi High (pH 8-9.5) 3.29 6.22 -1.63 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 3.29 8.9 -115.03 4 2 2 32 294.508 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(2-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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 5.33 -44.85 3 2 1 31 265.446 3 ↓
Hi High (pH 8-9.5) 2.51 4.98 -1.23 2 2 0 29 264.438 3 ↓
Mid Mid (pH 6-8) 2.51 7.13 -32.12 3 2 1 30 265.446 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(2-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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 6.03 -39.43 3 2 1 31 265.446 3 ↓
Hi High (pH 8-9.5) 2.51 4.62 -1.69 2 2 0 29 264.438 3 ↓
Mid Mid (pH 6-8) 2.51 6.82 -29.2 3 2 1 30 265.446 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-thienyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 2.92 6.41 -36.62 3 2 1 31 279.473 3 ↓
Hi High (pH 8-9.5) 2.92 5.7 -1.49 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.92 8.37 -115.05 4 2 2 32 280.481 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-thienyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 2.92 6.35 -41.47 3 2 1 31 279.473 3 ↓
Hi High (pH 8-9.5) 2.92 5.97 -1.23 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.92 8.12 -114.52 4 2 2 32 280.481 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-thienyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 2.92 6.31 -35.57 3 2 1 31 279.473 3 ↓
Hi High (pH 8-9.5) 2.92 6.13 -1.11 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.92 8.12 -114.5 4 2 2 32 280.481 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-thienyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 2.92 5.83 -39.75 3 2 1 31 279.473 3 ↓
Hi High (pH 8-9.5) 2.92 5.51 -1.05 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.92 8.02 -32.08 3 2 1 30 279.473 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-methyl-2-thienyl)butan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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 7.72 -35.35 3 2 1 31 307.527 4 ↓
Hi High (pH 8-9.5) 3.83 7.03 -1.52 2 2 0 29 306.519 4 ↓
Mid Mid (pH 6-8) 3.83 9.39 -32.18 3 2 1 30 307.527 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-methyl-2-thienyl)butan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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 7.39 -41.82 3 2 1 31 307.527 4 ↓
Hi High (pH 8-9.5) 3.83 7.46 -1.18 2 2 0 29 306.519 4 ↓
Mid Mid (pH 6-8) 3.83 8.81 -28.87 3 2 1 30 307.527 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-methyl-2-thienyl)butan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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 7.4 -41.93 3 2 1 31 307.527 4 ↓
Hi High (pH 8-9.5) 3.83 7.43 -0.94 2 2 0 29 306.519 4 ↓
Mid Mid (pH 6-8) 3.83 9.17 -31.46 3 2 1 30 307.527 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-methyl-2-thienyl)butan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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 7.43 -38.52 3 2 1 31 307.527 4 ↓
Hi High (pH 8-9.5) 3.83 7.13 -1.05 2 2 0 29 306.519 4 ↓
Mid Mid (pH 6-8) 3.83 9.26 -28.99 3 2 1 30 307.527 4 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-chloro-2-thienyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.72 7.02 -39.25 3 2 1 31 313.918 3 ↓
Hi High (pH 8-9.5) 3.72 6.33 -1.26 2 2 0 29 312.91 3 ↓
Mid Mid (pH 6-8) 3.72 8.67 -35.43 3 2 1 30 313.918 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-chloro-2-thienyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.72 6.97 -45.14 3 2 1 31 313.918 3 ↓
Hi High (pH 8-9.5) 3.72 6.6 -1.23 2 2 0 29 312.91 3 ↓
Mid Mid (pH 6-8) 3.72 8.43 -32.97 3 2 1 30 313.918 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-chloro-2-thienyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.72 6.93 -37.97 3 2 1 31 313.918 3 ↓
Hi High (pH 8-9.5) 3.72 6.76 -0.73 2 2 0 29 312.91 3 ↓
Mid Mid (pH 6-8) 3.72 8.44 -35.05 3 2 1 30 313.918 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-chloro-2-thienyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.72 6.47 -43.28 3 2 1 31 313.918 3 ↓
Hi High (pH 8-9.5) 3.72 6.13 -1.1 2 2 0 29 312.91 3 ↓
Mid Mid (pH 6-8) 3.72 8.99 -122.02 4 2 2 32 314.926 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-bromo-2-thienyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.85 7.13 -39.26 3 2 1 31 358.369 3 ↓
Hi High (pH 8-9.5) 3.85 6.71 -0.92 2 2 0 29 357.361 3 ↓
Mid Mid (pH 6-8) 3.85 8.77 -35.52 3 2 1 30 358.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-bromo-2-thienyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.85 7.08 -45.29 3 2 1 31 358.369 3 ↓
Hi High (pH 8-9.5) 3.85 6.7 -0.82 2 2 0 29 357.361 3 ↓
Mid Mid (pH 6-8) 3.85 8.53 -33.08 3 2 1 30 358.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-bromo-2-thienyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.85 7.04 -38.03 3 2 1 31 358.369 3 ↓
Hi High (pH 8-9.5) 3.85 6.86 -1.16 2 2 0 29 357.361 3 ↓
Mid Mid (pH 6-8) 3.85 8.54 -35.17 3 2 1 30 358.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(5-bromo-2-thienyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.85 6.57 -43.35 3 2 1 31 358.369 3 ↓
Hi High (pH 8-9.5) 3.85 6.27 -1.67 2 2 0 29 357.361 3 ↓
Mid Mid (pH 6-8) 3.85 8.73 -32.51 3 2 1 30 358.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-thienyl)butan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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 7.14 -35.41 3 2 1 31 293.5 4 ↓
Hi High (pH 8-9.5) 3.45 6.82 -0.72 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.45 8.76 -29.31 3 2 1 30 293.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-thienyl)butan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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 7.17 -41.13 3 2 1 31 293.5 4 ↓
Hi High (pH 8-9.5) 3.45 6.94 -1.67 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.45 8.62 -32.03 3 2 1 30 293.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-thienyl)butan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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 6.56 -42.47 3 2 1 31 293.5 4 ↓
Hi High (pH 8-9.5) 3.45 6.24 -0.89 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.45 8.22 -29.27 3 2 1 30 293.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-thienyl)butan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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 6.72 -39.27 3 2 1 31 293.5 4 ↓
Hi High (pH 8-9.5) 3.45 6.41 -0.8 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.45 8.88 -32.31 3 2 1 30 293.5 4 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-methyl-2-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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 6.06 -44.5 3 2 1 31 279.473 3 ↓
Hi High (pH 8-9.5) 2.89 5.48 -2.46 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.89 7.43 -28.64 3 2 1 30 279.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-methyl-2-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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 5.97 -44.28 3 2 1 31 279.473 3 ↓
Hi High (pH 8-9.5) 2.89 5.25 -1.9 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.89 7.66 -32.01 3 2 1 30 279.473 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(4-bromo-2-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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) 3.25 5.94 -47.28 3 2 1 31 344.342 3 ↓
Hi High (pH 8-9.5) 3.25 5.59 -1.21 2 2 0 29 343.334 3 ↓
Mid Mid (pH 6-8) 3.25 7.4 -31.98 3 2 1 30 344.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(4-bromo-2-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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) 3.25 6.65 -42.75 3 2 1 31 344.342 3 ↓
Hi High (pH 8-9.5) 3.25 5.23 -1.54 2 2 0 29 343.334 3 ↓
Mid Mid (pH 6-8) 3.25 7.74 -35.01 3 2 1 30 344.342 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(5-ethyl-2-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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) 3.31 6.95 -44.58 3 2 1 31 293.5 4 ↓
Hi High (pH 8-9.5) 3.31 6.5 -2.32 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.31 8.75 -31.94 3 2 1 30 293.5 4 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(5-ethyl-2-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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) 3.31 7.65 -39.35 3 2 1 31 293.5 4 ↓
Hi High (pH 8-9.5) 3.31 6.24 -1.79 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.31 8.44 -29.05 3 2 1 30 293.5 4 ↓

Parameters Provided:

ring.id = 317438
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 = 317438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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