UCSF
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Analogs

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Popular Name: (5S,7R)-7-ethyl-7-methyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7R)-7-ethyl-7-methyl-8-oxa-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) 0.64 1.8 -7.98 1 4 0 55 211.261 1 ↓
Hi High (pH 8-9.5) 0.83 -0.75 -40.31 0 4 -1 62 210.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-ethyl-7-methyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7S)-7-ethyl-7-methyl-8-oxa-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) 0.64 1.42 -8.15 1 4 0 55 211.261 1 ↓
Hi High (pH 8-9.5) 0.83 -1.1 -41.53 0 4 -1 62 210.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-ethyl-7-methyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7R)-7-ethyl-7-methyl-8-oxa-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) 0.64 1.39 -8.18 1 4 0 55 211.261 1 ↓
Hi High (pH 8-9.5) 0.83 -1.13 -41.6 0 4 -1 62 210.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-ethyl-7-methyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7S)-7-ethyl-7-methyl-8-oxa-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) 0.64 1.83 -7.92 1 4 0 55 211.261 1 ↓
Hi High (pH 8-9.5) 0.83 -0.75 -40.32 0 4 -1 62 210.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-methyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7R)-7-methyl-8-oxa-2-azaspir…

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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) -0.31 0.55 -8.6 1 4 0 55 183.207 0 ↓
Hi High (pH 8-9.5) -0.12 -1.98 -40.62 0 4 -1 62 182.199 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-methyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7S)-7-methyl-8-oxa-2-azaspir…

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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) -0.31 0.45 -8.53 1 4 0 55 183.207 0 ↓
Hi High (pH 8-9.5) -0.12 -2.07 -41.12 0 4 -1 62 182.199 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-methyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7R)-7-methyl-8-oxa-2-azaspir…

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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) -0.31 0.45 -8.54 1 4 0 55 183.207 0 ↓
Hi High (pH 8-9.5) -0.12 -2.07 -41.11 0 4 -1 62 182.199 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-methyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7S)-7-methyl-8-oxa-2-azaspir…

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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) -0.31 0.55 -8.62 1 4 0 55 183.207 0 ↓
Hi High (pH 8-9.5) -0.12 -1.98 -40.62 0 4 -1 62 182.199 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-ethyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7R)-7-ethyl-8-oxa-2-azaspiro…

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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) 0.20 1.38 -8.51 1 4 0 55 197.234 1 ↓
Hi High (pH 8-9.5) 0.38 -1.15 -40.7 0 4 -1 62 196.226 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-ethyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7S)-7-ethyl-8-oxa-2-azaspiro…

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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) 0.20 1.28 -8.4 1 4 0 55 197.234 1 ↓
Hi High (pH 8-9.5) 0.38 -1.24 -40.92 0 4 -1 62 196.226 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-ethyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7R)-7-ethyl-8-oxa-2-azaspiro…

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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) 0.20 1.28 -8.38 1 4 0 55 197.234 1 ↓
Hi High (pH 8-9.5) 0.38 -1.24 -40.94 0 4 -1 62 196.226 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-ethyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7S)-7-ethyl-8-oxa-2-azaspiro…

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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) 0.20 1.38 -8.51 1 4 0 55 197.234 1 ↓
Hi High (pH 8-9.5) 0.38 -1.15 -40.73 0 4 -1 62 196.226 1 ↓

Analogs

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Popular Name: (5S,7S)-7-isopropyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7S)-7-isopropyl-8-oxa-2-azas…

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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) 0.44 1.91 -8.46 1 4 0 55 211.261 1 ↓
Hi High (pH 8-9.5) 0.62 -0.62 -40.82 0 4 -1 62 210.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-isopropyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7R)-7-isopropyl-8-oxa-2-azas…

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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) 0.44 1.9 -8.18 1 4 0 55 211.261 1 ↓
Hi High (pH 8-9.5) 0.62 -0.62 -41.02 0 4 -1 62 210.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-isopropyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7S)-7-isopropyl-8-oxa-2-azas…

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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) 0.44 1.81 -8.15 1 4 0 55 211.261 1 ↓
Hi High (pH 8-9.5) 0.62 -0.71 -40.96 0 4 -1 62 210.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-isopropyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7R)-7-isopropyl-8-oxa-2-azas…

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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) 0.44 1.98 -8.32 1 4 0 55 211.261 1 ↓
Hi High (pH 8-9.5) 0.62 -0.54 -40.74 0 4 -1 62 210.253 1 ↓

Analogs

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Popular Name: (5S)-7,7-dimethyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S)-7,7-dimethyl-8-oxa-2-azaspi…

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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) 0.14 1.12 -8.2 1 4 0 55 197.234 0 ↓
Hi High (pH 8-9.5) 0.32 -1.42 -40.33 0 4 -1 62 196.226 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7,7-dimethyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R)-7,7-dimethyl-8-oxa-2-azaspi…

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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) 0.14 1.1 -8.17 1 4 0 55 197.234 0 ↓
Hi High (pH 8-9.5) 0.32 -1.42 -40.37 0 4 -1 62 196.226 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-propyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7R)-7-propyl-8-oxa-2-azaspir…

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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) 0.75 2.15 -8.4 1 4 0 55 211.261 2 ↓
Hi High (pH 8-9.5) 0.94 -0.38 -40.72 0 4 -1 62 210.253 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-propyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5S,7S)-7-propyl-8-oxa-2-azaspir…

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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) 0.75 2.05 -8.34 1 4 0 55 211.261 2 ↓
Hi High (pH 8-9.5) 0.94 -0.47 -40.84 0 4 -1 62 210.253 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-propyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7R)-7-propyl-8-oxa-2-azaspir…

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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) 0.75 2.05 -8.34 1 4 0 55 211.261 2 ↓
Hi High (pH 8-9.5) 0.94 -0.47 -40.84 0 4 -1 62 210.253 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-propyl-8-oxa-2-azaspiro[4.5]decane-1,3-dione (5R,7S)-7-propyl-8-oxa-2-azaspir…

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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) 0.75 2.15 -8.4 1 4 0 55 211.261 2 ↓
Hi High (pH 8-9.5) 0.94 -0.38 -40.71 0 4 -1 62 210.253 2 ↓

Parameters Provided:

ring.id = 482473
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 = 482473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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