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Analogs

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Popular Name: (7R,8S)-7-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,4-dioxaspiro[4.5]decan-8-amine (7R,8S)-7-[4-[(1R)-1-methylpropy…

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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) 0.84 3.87 -97.82 4 5 2 54 299.459 3 ↓
Hi High (pH 8-9.5) 0.84 2.03 -41.27 3 5 1 53 298.451 3 ↓
Hi High (pH 8-9.5) 0.84 1.67 -2.95 2 5 0 51 297.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,4-dioxaspiro[4.5]decan-8-amine (7R,8S)-7-[4-[(1S)-1-methylpropy…

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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) 0.84 3.88 -97.47 4 5 2 54 299.459 3 ↓
Hi High (pH 8-9.5) 0.84 3.61 -33.35 3 5 1 52 298.451 3 ↓
Hi High (pH 8-9.5) 0.84 1.72 -3 2 5 0 51 297.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,4-dioxaspiro[4.5]decan-8-amine (7S,8S)-7-[4-[(1R)-1-methylpropy…

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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) 0.84 3.48 -98.35 4 5 2 54 299.459 3 ↓
Hi High (pH 8-9.5) 0.84 1.54 -42.14 3 5 1 53 298.451 3 ↓
Hi High (pH 8-9.5) 0.84 1.18 -2.96 2 5 0 51 297.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,4-dioxaspiro[4.5]decan-8-amine (7S,8S)-7-[4-[(1S)-1-methylpropy…

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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) 0.84 3.56 -97.97 4 5 2 54 299.459 3 ↓
Hi High (pH 8-9.5) 0.84 1.24 -2.88 2 5 0 51 297.443 3 ↓
Hi High (pH 8-9.5) 0.84 1.51 -42.24 3 5 1 53 298.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-[4-[(1R)-1-methylpropy…

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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) 1.33 2.87 -32.78 2 5 1 46 299.435 3 ↓
Hi High (pH 8-9.5) 1.33 0.94 -5.06 1 5 0 45 298.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-[4-[(1S)-1-methylpropy…

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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) 1.33 2.85 -33.28 2 5 1 46 299.435 3 ↓
Hi High (pH 8-9.5) 1.33 0.95 -4.85 1 5 0 45 298.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,4-dioxaspiro[4.5]decan-8-ol (7S,8S)-7-[4-[(1R)-1-methylpropy…

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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) 1.33 2.53 -32.82 2 5 1 46 299.435 3 ↓
Hi High (pH 8-9.5) 1.33 0.72 -5.12 1 5 0 45 298.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,4-dioxaspiro[4.5]decan-8-ol (7S,8S)-7-[4-[(1S)-1-methylpropy…

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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) 1.33 2.52 -32.79 2 5 1 46 299.435 3 ↓
Hi High (pH 8-9.5) 1.33 0.62 -5.18 1 5 0 45 298.427 3 ↓

Analogs

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Popular Name: (7R,8S)-7-(4-isobutylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine (7R,8S)-7-(4-isobutylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 4.14 -99.61 4 5 2 54 299.459 3 ↓
Hi High (pH 8-9.5) 0.76 3.94 -35.36 3 5 1 52 298.451 3 ↓
Hi High (pH 8-9.5) 0.76 2.15 -41.35 3 5 1 53 298.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-(4-isobutylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine (7S,8S)-7-(4-isobutylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 3.82 -99.32 4 5 2 54 299.459 3 ↓
Hi High (pH 8-9.5) 0.76 3.44 -34.59 3 5 1 52 298.451 3 ↓
Hi High (pH 8-9.5) 0.76 1.82 -42.28 3 5 1 53 298.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8R)-7-(4-isobutylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine (7R,8R)-7-(4-isobutylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 3.77 -100.66 4 5 2 54 299.459 3 ↓
Hi High (pH 8-9.5) 0.76 3.1 -33.26 3 5 1 52 298.451 3 ↓
Hi High (pH 8-9.5) 0.76 1.8 -42.15 3 5 1 53 298.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8R)-7-(4-isobutylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine (7S,8R)-7-(4-isobutylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 4.14 -100.22 4 5 2 54 299.459 3 ↓
Hi High (pH 8-9.5) 0.76 2.2 -41.3 3 5 1 53 298.451 3 ↓
Hi High (pH 8-9.5) 0.76 3.45 -32.99 3 5 1 52 298.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-(4-isobutylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-(4-isobutylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 3.17 -35.13 2 5 1 46 299.435 3 ↓
Hi High (pH 8-9.5) 1.25 1.22 -4.96 1 5 0 45 298.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-(4-isobutylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-ol (7S,8S)-7-(4-isobutylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 2.87 -34.68 2 5 1 46 299.435 3 ↓
Hi High (pH 8-9.5) 1.25 1.02 -5.21 1 5 0 45 298.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8R)-7-(4-isobutylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-ol (7R,8R)-7-(4-isobutylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 2.86 -35.51 2 5 1 46 299.435 3 ↓
Hi High (pH 8-9.5) 1.25 0.99 -5.01 1 5 0 45 298.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8R)-7-(4-isobutylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-ol (7S,8R)-7-(4-isobutylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 3.19 -35.39 2 5 1 46 299.435 3 ↓
Hi High (pH 8-9.5) 1.25 1.32 -4.92 1 5 0 45 298.427 3 ↓

Analogs

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Popular Name: (7R,8S)-7-(4-tert-butylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine (7R,8S)-7-(4-tert-butylpiperazin…

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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) 0.82 3.44 -96.53 4 5 2 54 299.459 2 ↓
Hi High (pH 8-9.5) 0.82 1.3 -41.43 3 5 1 53 298.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-(4-tert-butylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine (7S,8S)-7-(4-tert-butylpiperazin…

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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) 0.82 3.03 -97.2 4 5 2 54 299.459 2 ↓
Hi High (pH 8-9.5) 0.82 0.9 -42.36 3 5 1 53 298.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8R)-7-(4-tert-butylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine (7R,8R)-7-(4-tert-butylpiperazin…

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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) 0.82 3.08 -96.64 4 5 2 54 299.459 2 ↓
Hi High (pH 8-9.5) 0.82 0.95 -42.78 3 5 1 53 298.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8R)-7-(4-tert-butylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine (7S,8R)-7-(4-tert-butylpiperazin…

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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) 0.82 3.45 -96.07 4 5 2 54 299.459 2 ↓
Hi High (pH 8-9.5) 0.82 1.34 -41.69 3 5 1 53 298.451 2 ↓

Parameters Provided:

ring.id = 391821
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 = 391821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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