UCSF
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Analogs

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Popular Name: [(1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)cyclohexyl]methanamine [(1S,2S)-2-(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) 2.80 7.68 -112.38 4 2 2 32 252.446 2 ↓
Hi High (pH 8-9.5) 2.80 5.92 -43.22 3 2 1 31 251.438 2 ↓
Hi High (pH 8-9.5) 2.80 7.31 -32.57 3 2 1 30 251.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)cyclohexyl]methanamine [(1S,2R)-2-(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) 2.80 7.69 -113.42 4 2 2 32 252.446 2 ↓
Hi High (pH 8-9.5) 2.80 7.35 -32.49 3 2 1 30 251.438 2 ↓
Hi High (pH 8-9.5) 2.80 5.98 -42.83 3 2 1 31 251.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)cyclohexyl]methanamine [(1R,2S)-2-(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) 2.80 7.69 -113.42 4 2 2 32 252.446 2 ↓
Hi High (pH 8-9.5) 2.80 6 -42.53 3 2 1 31 251.438 2 ↓
Hi High (pH 8-9.5) 2.80 7.3 -31.15 3 2 1 30 251.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)cyclohexyl]methanamine [(1R,2R)-2-(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) 2.80 7.67 -112.28 4 2 2 32 252.446 2 ↓
Hi High (pH 8-9.5) 2.80 5.92 -43.01 3 2 1 31 251.438 2 ↓
Hi High (pH 8-9.5) 2.80 7.29 -30.99 3 2 1 30 251.438 2 ↓

Analogs

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Popular Name: [(1R,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexyl]methanamine [(1R,2R,4R)-2-(8-azaspiro[4.5]de…

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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) 2.81 8.28 -114.06 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 2.81 6.55 -43.3 3 2 1 31 265.465 2 ↓
Hi High (pH 8-9.5) 2.81 7.9 -31.51 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexyl]methanamine [(1R,2R,4S)-2-(8-azaspiro[4.5]de…

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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) 2.81 8.27 -113 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 2.81 6.59 -44.29 3 2 1 31 265.465 2 ↓
Hi High (pH 8-9.5) 2.81 7.89 -31.31 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexyl]methanamine [(1S,2R,4R)-2-(8-azaspiro[4.5]de…

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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) 2.81 8.3 -115.16 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 2.81 6.59 -43.18 3 2 1 31 265.465 2 ↓
Hi High (pH 8-9.5) 2.81 7.97 -32.86 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexyl]methanamine [(1S,2R,4S)-2-(8-azaspiro[4.5]de…

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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) 2.81 8.08 -115.14 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 2.81 7.72 -32.74 3 2 1 30 265.465 2 ↓
Hi High (pH 8-9.5) 2.81 6.42 -43.04 3 2 1 31 265.465 2 ↓

Analogs

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Popular Name: [(1R,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-cyclohexyl]methanamine [(1R,2R,4R)-2-(8-azaspiro[4.5]de…

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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) 3.50 8.94 -115.07 4 2 2 32 280.5 3 ↓
Hi High (pH 8-9.5) 3.50 8.57 -33.36 3 2 1 30 279.492 3 ↓
Hi High (pH 8-9.5) 3.50 7.16 -44.05 3 2 1 31 279.492 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-cyclohexyl]methanamine [(1R,2R,4S)-2-(8-azaspiro[4.5]de…

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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) 3.50 8.91 -113.83 4 2 2 32 280.5 3 ↓
Hi High (pH 8-9.5) 3.50 8.52 -31.39 3 2 1 30 279.492 3 ↓
Hi High (pH 8-9.5) 3.50 7.23 -44.28 3 2 1 31 279.492 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-cyclohexyl]methanamine [(1S,2R,4R)-2-(8-azaspiro[4.5]de…

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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) 3.50 8.94 -115.77 4 2 2 32 280.5 3 ↓
Hi High (pH 8-9.5) 3.50 8.56 -32.03 3 2 1 30 279.492 3 ↓
Hi High (pH 8-9.5) 3.50 7.23 -43.22 3 2 1 31 279.492 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-cyclohexyl]methanamine [(1S,2R,4S)-2-(8-azaspiro[4.5]de…

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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) 3.50 8.69 -116.27 4 2 2 32 280.5 3 ↓
Hi High (pH 8-9.5) 3.50 8.3 -31.87 3 2 1 30 279.492 3 ↓
Hi High (pH 8-9.5) 3.50 7.02 -43.36 3 2 1 31 279.492 3 ↓

Analogs

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Popular Name: [(1R,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-propyl-cyclohexyl]methanamine [(1R,2R,4R)-2-(8-azaspiro[4.5]de…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 9.69 -115.5 4 2 2 32 294.527 4 ↓
Hi High (pH 8-9.5) 4.05 7.92 -44.18 3 2 1 31 293.519 4 ↓
Hi High (pH 8-9.5) 4.05 9.31 -31.94 3 2 1 30 293.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-propyl-cyclohexyl]methanamine [(1R,2R,4S)-2-(8-azaspiro[4.5]de…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 9.66 -114.33 4 2 2 32 294.527 4 ↓
Hi High (pH 8-9.5) 4.05 7.98 -44.31 3 2 1 31 293.519 4 ↓
Hi High (pH 8-9.5) 4.05 9.28 -31.98 3 2 1 30 293.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-propyl-cyclohexyl]methanamine [(1S,2R,4R)-2-(8-azaspiro[4.5]de…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 9.7 -116.13 4 2 2 32 294.527 4 ↓
Hi High (pH 8-9.5) 4.05 9.34 -33.43 3 2 1 30 293.519 4 ↓
Hi High (pH 8-9.5) 4.05 8.04 -42.86 3 2 1 31 293.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-propyl-cyclohexyl]methanamine [(1S,2R,4S)-2-(8-azaspiro[4.5]de…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 9.44 -116.97 4 2 2 32 294.527 4 ↓
Hi High (pH 8-9.5) 4.05 9.09 -33.41 3 2 1 30 293.519 4 ↓
Hi High (pH 8-9.5) 4.05 7.79 -43.53 3 2 1 31 293.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(8-azaspiro[4.5]decan-8-yl)cyclohexyl]methanamine [1-(8-azaspiro[4.5]decan-8-yl)cy…

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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 7.45 -121.8 4 2 2 32 252.446 2 ↓
Mid Mid (pH 6-8) 3.01 7.01 -27.37 3 2 1 30 251.438 2 ↓

Analogs

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Popular Name: [(1R,3R)-1-(8-azaspiro[4.5]decan-8-yl)-3-methyl-cyclohexyl]methanamine [(1R,3R)-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) 3.02 8.29 -118.31 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.02 7.98 -29.14 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S)-1-(8-azaspiro[4.5]decan-8-yl)-3-methyl-cyclohexyl]methanamine [(1R,3S)-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) 3.02 8.02 -123.43 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.02 7.69 -30.02 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R)-1-(8-azaspiro[4.5]decan-8-yl)-3-methyl-cyclohexyl]methanamine [(1S,3R)-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) 3.02 8.06 -123.87 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.02 7.58 -27.87 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S)-1-(8-azaspiro[4.5]decan-8-yl)-3-methyl-cyclohexyl]methanamine [(1S,3S)-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) 3.02 8.51 -121.03 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.02 8.24 -29.2 3 2 1 30 265.465 2 ↓

Analogs

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Popular Name: [(1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-2-methyl-cyclohexyl]methanamine [(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) 3.25 8.45 -117.41 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.25 8.13 -26.3 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-2-methyl-cyclohexyl]methanamine [(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) 3.25 8.19 -111.72 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.25 7.9 -27.29 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-2-methyl-cyclohexyl]methanamine [(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) 3.25 8.04 -118.23 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.25 7.89 -27.19 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-2-methyl-cyclohexyl]methanamine [(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) 3.25 8.44 -118.1 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.25 8.01 -26.91 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexyl]methanamine [1-(8-azaspiro[4.5]decan-8-yl)-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) 2.78 8.52 -120.91 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 2.78 8.53 -27.04 3 2 1 30 265.465 2 ↓

Analogs

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Popular Name: (1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)cyclohexanamine (1R,2S)-2-(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) 2.49 7.06 -28.98 3 2 1 30 237.411 1 ↓
Hi High (pH 8-9.5) 2.49 4.83 -0.53 2 2 0 29 236.403 1 ↓
Lo Low (pH 4.5-6) 2.49 7.51 -118.54 4 2 2 32 238.419 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)cyclohexanamine (1R,2R)-2-(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) 2.49 6.72 -28.92 3 2 1 30 237.411 1 ↓
Hi High (pH 8-9.5) 2.49 4.54 -0.54 2 2 0 29 236.403 1 ↓
Lo Low (pH 4.5-6) 2.49 7.07 -121.34 4 2 2 32 238.419 1 ↓

Analogs

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Popular Name: (1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)cyclohexanamine (1S,2S)-2-(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) 2.49 6.76 -30.26 3 2 1 30 237.411 1 ↓
Hi High (pH 8-9.5) 2.49 4.91 -0.18 2 2 0 29 236.403 1 ↓
Lo Low (pH 4.5-6) 2.49 7.06 -121.3 4 2 2 32 238.419 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)cyclohexanamine (1S,2R)-2-(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) 2.49 7.26 -31.38 3 2 1 30 237.411 1 ↓
Hi High (pH 8-9.5) 2.49 5.39 -0.02 2 2 0 29 236.403 1 ↓
Lo Low (pH 4.5-6) 2.49 7.51 -118.54 4 2 2 32 238.419 1 ↓

Analogs

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Popular Name: (1S,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-cyclohexanamine (1S,2R,4R)-2-(8-azaspiro[4.5]dec…

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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) 3.18 8.77 -122.23 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 3.18 6.79 -39.15 3 2 1 31 265.465 2 ↓
Mid Mid (pH 6-8) 3.18 8.52 -31.99 3 2 1 30 265.465 2 ↓

Analogs

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Popular Name: (1S,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-cyclohexanamine (1S,2R,4S)-2-(8-azaspiro[4.5]dec…

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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) 3.18 8.7 -122.5 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 3.18 7.06 -41.66 3 2 1 31 265.465 2 ↓
Mid Mid (pH 6-8) 3.18 8.76 -28.5 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-cyclohexanamine (1R,2R,4R)-2-(8-azaspiro[4.5]dec…

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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) 3.18 8.32 -124.44 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 3.18 6.4 -40.02 3 2 1 31 265.465 2 ↓
Mid Mid (pH 6-8) 3.18 7.97 -29.64 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-cyclohexanamine (1R,2R,4S)-2-(8-azaspiro[4.5]dec…

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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) 3.18 8.06 -124.74 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 3.18 6.14 -40.43 3 2 1 31 265.465 2 ↓
Mid Mid (pH 6-8) 3.18 7.69 -29.59 3 2 1 30 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexanamine (1S,2R,4R)-2-(8-azaspiro[4.5]dec…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 8.11 -120.76 4 2 2 32 252.446 1 ↓
Hi High (pH 8-9.5) 2.50 6.14 -38.63 3 2 1 31 251.438 1 ↓
Mid Mid (pH 6-8) 2.50 7.85 -31.76 3 2 1 30 251.438 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexanamine (1S,2R,4S)-2-(8-azaspiro[4.5]dec…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 8.06 -121.42 4 2 2 32 252.446 1 ↓
Hi High (pH 8-9.5) 2.50 6.42 -41.54 3 2 1 31 251.438 1 ↓
Mid Mid (pH 6-8) 2.50 7.63 -31.43 3 2 1 30 251.438 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexanamine (1R,2R,4R)-2-(8-azaspiro[4.5]dec…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 7.67 -123.49 4 2 2 32 252.446 1 ↓
Hi High (pH 8-9.5) 2.50 5.75 -39.82 3 2 1 31 251.438 1 ↓
Mid Mid (pH 6-8) 2.50 7.32 -29.35 3 2 1 30 251.438 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-cyclohexanamine (1R,2R,4S)-2-(8-azaspiro[4.5]dec…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 7.44 -123.06 4 2 2 32 252.446 1 ↓
Hi High (pH 8-9.5) 2.50 5.54 -39.96 3 2 1 31 251.438 1 ↓
Mid Mid (pH 6-8) 2.50 7.08 -29.14 3 2 1 30 251.438 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-cyclohexanamine (1R,2S)-2-(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) 3.78 9.29 -32.59 2 2 1 16 265.465 3 ↓
Mid Mid (pH 6-8) 3.78 10.1 -111.21 3 2 2 21 266.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-cyclohexanamine (1S,2S)-2-(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) 3.78 8.6 -28.9 2 2 1 16 265.465 3 ↓
Mid Mid (pH 6-8) 3.78 9.65 -113.47 3 2 2 21 266.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-cyclohexanamine (1R,2R)-2-(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) 3.78 8.52 -31.88 2 2 1 16 265.465 3 ↓
Mid Mid (pH 6-8) 3.78 9.67 -113.46 3 2 2 21 266.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-cyclohexanamine (1S,2R)-2-(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) 3.78 9.08 -29.24 2 2 1 16 265.465 3 ↓
Mid Mid (pH 6-8) 3.78 10.09 -111.24 3 2 2 21 266.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)-N-methyl-cyclohexanamine (1R,2S)-2-(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) 3.40 8.39 -32.37 2 2 1 16 251.438 2 ↓
Mid Mid (pH 6-8) 3.40 9.28 -111.83 3 2 2 21 252.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)-N-methyl-cyclohexanamine (1S,2S)-2-(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) 3.40 7.68 -28.68 2 2 1 16 251.438 2 ↓
Mid Mid (pH 6-8) 3.40 8.82 -114.02 3 2 2 21 252.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)-N-methyl-cyclohexanamine (1R,2R)-2-(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) 3.40 7.59 -31.78 2 2 1 16 251.438 2 ↓
Mid Mid (pH 6-8) 3.40 8.83 -114.12 3 2 2 21 252.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)-N-methyl-cyclohexanamine (1S,2R)-2-(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) 3.40 8.16 -28.89 2 2 1 16 251.438 2 ↓
Mid Mid (pH 6-8) 3.40 9.26 -111.66 3 2 2 21 252.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-4-methyl-cyclohexanamine (1R,2S,4S)-2-(8-azaspiro[4.5]dec…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 9.89 -33.08 2 2 1 16 279.492 3 ↓
Mid Mid (pH 6-8) 3.78 10.7 -113.23 3 2 2 21 280.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-4-methyl-cyclohexanamine (1S,2S,4S)-2-(8-azaspiro[4.5]dec…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 9.21 -29.36 2 2 1 16 279.492 3 ↓
Mid Mid (pH 6-8) 3.78 10.26 -115.56 3 2 2 21 280.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-4-methyl-cyclohexanamine (1R,2S,4R)-2-(8-azaspiro[4.5]dec…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 9.67 -32.75 2 2 1 16 279.492 3 ↓
Mid Mid (pH 6-8) 3.78 10.49 -113.21 3 2 2 21 280.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-4-methyl-cyclohexanamine (1S,2S,4R)-2-(8-azaspiro[4.5]dec…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 8.98 -29.14 2 2 1 16 279.492 3 ↓
Mid Mid (pH 6-8) 3.78 10.03 -114.73 3 2 2 21 280.5 3 ↓

Parameters Provided:

ring.id = 317530
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 = 317530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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