UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41194780
41194780
41194783
41194783
41194785
41194785
37815415
37815415
37815416
37815416

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-phenyl-propan-1-one 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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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) 3.22 8.26 -6.87 0 3 0 30 273.376 3 ↓

Analogs

41194783
41194783
41194785
41194785
41194777
41194777

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-phenyl-propan-1-one 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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) 3.22 8.5 -7.58 0 3 0 30 273.376 3 ↓

Analogs

41194785
41194785
41194777
41194777
41194780
41194780

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-phenyl-propan-1-one 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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) 3.22 8.53 -7.54 0 3 0 30 273.376 3 ↓

Analogs

41194777
41194777
41194783
41194783
41194780
41194780

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-phenyl-propan-1-one 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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) 3.22 8.26 -6.85 0 3 0 30 273.376 3 ↓

Analogs

41194913
41194913
41194916
41194916
41194919
41194919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-on 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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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) 2.87 7.46 -10.63 0 5 0 48 333.428 5 ↓

Analogs

41194916
41194916
41194919
41194919
41194910
41194910

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-on 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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) 2.87 7.69 -11.15 0 5 0 48 333.428 5 ↓

Analogs

41194919
41194919
41194910
41194910
41194913
41194913

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-on 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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) 2.87 7.73 -11.24 0 5 0 48 333.428 5 ↓

Analogs

41194910
41194910
41194913
41194913
41194916
41194916

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-on 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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) 2.87 7.46 -10.54 0 5 0 48 333.428 5 ↓

Analogs

35734980
35734980
35734981
35734981
35734982
35734982
35734983
35734983

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-3-phenyl-propan-1-one (2S)-1-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 1.56 5.47 -43.3 3 4 1 57 289.399 3 ↓
Mid Mid (pH 6-8) 1.56 5.15 -7.18 2 4 0 56 288.391 3 ↓

Analogs

35734980
35734980
35734981
35734981
35734982
35734982
35734983
35734983

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-3-phenyl-propan-1-one (2R)-1-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 1.56 5.41 -43.13 3 4 1 57 289.399 3 ↓
Mid Mid (pH 6-8) 1.56 5.1 -6.38 2 4 0 56 288.391 3 ↓

Analogs

35734980
35734980
35734981
35734981
35734982
35734982
35734983
35734983

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-3-phenyl-propan-1-one (2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 1.56 5.66 -43.09 3 4 1 57 289.399 3 ↓
Mid Mid (pH 6-8) 1.56 5.32 -7.97 2 4 0 56 288.391 3 ↓

Analogs

35734980
35734980
35734981
35734981
35734982
35734982
35734983
35734983

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-3-phenyl-propan-1-one (2R)-1-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 1.56 5.66 -43.24 3 4 1 57 289.399 3 ↓
Mid Mid (pH 6-8) 1.56 5.35 -7.14 2 4 0 56 288.391 3 ↓

Analogs

41194777
41194777
35734944
35734944
35734945
35734945
35734946
35734946
35734947
35734947

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-amino-3-phenyl-propan-1-one (3R)-1-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 0.28 5.72 -41.93 3 4 1 57 289.399 3 ↓
Hi High (pH 8-9.5) 0.28 5.37 -7.19 2 4 0 56 288.391 3 ↓

Analogs

41194777
41194777
35734944
35734944
35734945
35734945
35734946
35734946
35734947
35734947

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-amino-3-phenyl-propan-1-one (3S)-1-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 0.28 5.72 -42.33 3 4 1 57 289.399 3 ↓
Hi High (pH 8-9.5) 0.28 5.39 -6.24 2 4 0 56 288.391 3 ↓

Analogs

41194777
41194777
35734944
35734944
35734945
35734945
35734946
35734946
35734947
35734947

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-amino-3-phenyl-propan-1-one (3R)-1-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 0.28 5.96 -41.71 3 4 1 57 289.399 3 ↓
Hi High (pH 8-9.5) 0.28 5.59 -8.04 2 4 0 56 288.391 3 ↓

Analogs

41194777
41194777
35734944
35734944
35734945
35734945
35734946
35734946
35734947
35734947

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-amino-3-phenyl-propan-1-one (3S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 0.28 5.96 -41.46 3 4 1 57 289.399 3 ↓
Hi High (pH 8-9.5) 0.28 5.63 -6.95 2 4 0 56 288.391 3 ↓

Parameters Provided:

ring.id = 121241
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 = 121241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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