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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

42251293
42251293

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Popular Name: (4aS,8aS)-4-[2-(4-bromophenoxy)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aS)-4-[2-(4-bromophenoxy)e…

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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) 4.07 6.33 -4.28 0 3 0 22 340.261 4 ↓
Mid Mid (pH 6-8) 4.07 8.6 -37.71 1 3 1 23 341.269 4 ↓

Analogs

42251288
42251288

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Popular Name: (4aS,8aR)-4-[2-(4-bromophenoxy)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aR)-4-[2-(4-bromophenoxy)e…

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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) 4.07 6.35 -4.04 0 3 0 22 340.261 4 ↓
Mid Mid (pH 6-8) 4.07 8.54 -38.42 1 3 1 23 341.269 4 ↓

Analogs

42251435
42251435

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Popular Name: (4aS,8aS)-4-[2-(3-bromophenoxy)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aS)-4-[2-(3-bromophenoxy)e…

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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) 4.04 6.33 -4.09 0 3 0 22 340.261 4 ↓
Mid Mid (pH 6-8) 4.04 8.6 -35.72 1 3 1 23 341.269 4 ↓

Analogs

42251430
42251430

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-4-[2-(3-bromophenoxy)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aR)-4-[2-(3-bromophenoxy)e…

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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) 4.04 6.35 -3.9 0 3 0 22 340.261 4 ↓
Mid Mid (pH 6-8) 4.04 8.54 -36.61 1 3 1 23 341.269 4 ↓

Analogs

42251455
42251455

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

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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) 3.01 6.11 -7.11 0 4 0 45 286.375 4 ↓
Mid Mid (pH 6-8) 3.01 8.38 -43.74 1 4 1 47 287.383 4 ↓

Analogs

42251450
42251450

Draw Identity 99% 90% 80% 70%

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

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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) 3.01 6.13 -6.93 0 4 0 45 286.375 4 ↓
Mid Mid (pH 6-8) 3.01 8.32 -44.51 1 4 1 47 287.383 4 ↓

Analogs

42251565
42251565

Draw Identity 99% 90% 80% 70%

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

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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) 2.99 6.1 -7.71 0 4 0 45 286.375 4 ↓
Mid Mid (pH 6-8) 2.99 8.37 -42.63 1 4 1 47 287.383 4 ↓

Analogs

42251560
42251560

Draw Identity 99% 90% 80% 70%

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

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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) 2.99 6.12 -7.65 0 4 0 45 286.375 4 ↓
Mid Mid (pH 6-8) 2.99 8.31 -43.18 1 4 1 47 287.383 4 ↓

Parameters Provided:

ring.id = 616580
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 = 616580 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=616580&filter.purchasability=annotated

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