UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5,5-dimethyl-6,7-dihydro (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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) 1.26 5.87 -45.97 3 4 1 53 308.471 1 ↓
Hi High (pH 8-9.5) 1.26 5.54 -5.79 2 4 0 51 307.463 1 ↓
Mid Mid (pH 6-8) 1.26 5.46 -97.53 4 4 2 54 309.479 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5,5-dimethyl-6,7-dihydro (7R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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) 1.26 5.68 -46.54 3 4 1 53 308.471 1 ↓
Hi High (pH 8-9.5) 1.26 5.35 -6 2 4 0 51 307.463 1 ↓
Mid Mid (pH 6-8) 1.26 6.07 -98.31 4 4 2 54 309.479 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4,5,6,7-tetrahydro-1,3-b (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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) 0.37 4.99 -45.54 3 4 1 53 280.417 1 ↓
Hi High (pH 8-9.5) 0.37 4.67 -6.25 2 4 0 51 279.409 1 ↓
Mid Mid (pH 6-8) 0.37 4.58 -95.88 4 4 2 54 281.425 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4,5,6,7-tetrahydro-1,3-b (7R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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) 0.37 4.8 -46.02 3 4 1 53 280.417 1 ↓
Hi High (pH 8-9.5) 0.37 4.47 -6.45 2 4 0 51 279.409 1 ↓
Mid Mid (pH 6-8) 0.37 5.19 -96.54 4 4 2 54 281.425 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-methyl-4,5,6,7-tetrahy (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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) 2.62 6.74 -39.86 2 4 1 42 294.444 2 ↓
Hi High (pH 8-9.5) 2.62 5.33 -5.03 1 4 0 37 293.436 2 ↓
Mid Mid (pH 6-8) 2.62 6.33 -89.66 3 4 2 43 295.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-methyl-4,5,6,7-tetrahy (7S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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) 2.62 6.74 -40.05 2 4 1 42 294.444 2 ↓
Hi High (pH 8-9.5) 2.62 5.32 -6.46 1 4 0 37 293.436 2 ↓
Mid Mid (pH 6-8) 2.62 6.32 -89.62 3 4 2 43 295.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-ethyl-4,5,6,7-tetrahyd (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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) 3.00 7.59 -38.45 2 4 1 42 308.471 3 ↓
Hi High (pH 8-9.5) 3.00 6.25 -4.9 1 4 0 37 307.463 3 ↓
Mid Mid (pH 6-8) 3.00 7.17 -88.97 3 4 2 43 309.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-ethyl-4,5,6,7-tetrahyd (7S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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) 3.00 7.59 -38.59 2 4 1 42 308.471 3 ↓
Hi High (pH 8-9.5) 3.00 6.25 -6.23 1 4 0 37 307.463 3 ↓
Mid Mid (pH 6-8) 3.00 7.17 -89 3 4 2 43 309.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5,5-dimethyl-6,7-dihydro (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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) 2.96 5.28 -6.23 1 4 0 46 308.447 1 ↓
Mid Mid (pH 6-8) 2.96 4.91 -25.75 2 4 1 47 309.455 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5,5-dimethyl-6,7-dihydro (7R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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) 2.96 5.13 -6.1 1 4 0 46 308.447 1 ↓
Mid Mid (pH 6-8) 2.96 5.52 -25.91 2 4 1 47 309.455 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4,5,6,7-tetrahydro-1,3-b (7R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 4.41 -6.65 1 4 0 46 280.393 1 ↓
Lo Low (pH 4.5-6) 2.07 4 -25.91 2 4 1 47 281.401 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4,5,6,7-tetrahydro-1,3-b (7R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 4.23 -6.8 1 4 0 46 280.393 1 ↓
Lo Low (pH 4.5-6) 2.07 4.61 -26.1 2 4 1 47 281.401 1 ↓

Parameters Provided:

ring.id = 158373
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 = 158373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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