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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-phenyl-propan-1-ol (1R)-3-[(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) 2.66 4.48 -4.76 1 3 0 33 275.392 4 ↓
Mid Mid (pH 6-8) 2.66 6.69 -37.15 2 3 1 34 276.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-phenyl-propan-1-ol (1S)-3-[(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) 2.66 4.51 -4.52 1 3 0 33 275.392 4 ↓
Mid Mid (pH 6-8) 2.66 6.71 -36.94 2 3 1 34 276.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-methyl-1-phenyl-propan-1-am (1S)-3-[(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) 2.31 7.78 -37.19 2 3 1 26 289.443 5 ↓
Hi High (pH 8-9.5) 2.31 6.67 -42.71 2 3 1 29 289.443 5 ↓
Mid Mid (pH 6-8) 2.31 5.55 -3.41 1 3 0 24 288.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Activity (Go SEA)

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) 2.31 7.77 -33.99 2 3 1 26 289.443 5 ↓
Hi High (pH 8-9.5) 2.31 6.69 -42.21 2 3 1 29 289.443 5 ↓
Mid Mid (pH 6-8) 2.31 5.56 -3.23 1 3 0 24 288.435 5 ↓

Parameters Provided:

ring.id = 118033
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 = 118033 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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