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

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Popular Name: (5R)-8-bromo-N-[2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[2-(2-thienyl)eth…

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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) 3.68 8.8 -3.6 1 2 0 21 352.297 4 ↓
Mid Mid (pH 6-8) 3.68 9.73 -42.33 2 2 1 26 353.305 4 ↓

Analogs

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Popular Name: (5S)-8-bromo-N-[2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[2-(2-thienyl)eth…

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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) 3.68 8.76 -4.41 1 2 0 21 352.297 4 ↓
Mid Mid (pH 6-8) 3.68 9.73 -41.05 2 2 1 26 353.305 4 ↓

Analogs

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Popular Name: (5S)-9-methyl-N-[2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[2-(2-thienyl)et…

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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) 3.29 9.85 -36.87 2 2 1 26 288.436 4 ↓
Mid Mid (pH 6-8) 3.29 8.93 -3.41 1 2 0 21 287.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[2-(2-thienyl)et…

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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) 3.29 9.85 -38.07 2 2 1 26 288.436 4 ↓
Mid Mid (pH 6-8) 3.29 8.87 -5.09 1 2 0 21 287.428 4 ↓

Analogs

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Popular Name: (5R)-8-bromo-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S)-1-methyl-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) 4.01 9.61 -3.18 1 2 0 21 366.324 4 ↓
Mid Mid (pH 6-8) 4.01 10.27 -35.71 2 2 1 26 367.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R)-1-methyl-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) 4.01 9.36 -2.63 1 2 0 21 366.324 4 ↓
Mid Mid (pH 6-8) 4.01 9.94 -34.23 2 2 1 26 367.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[(1S)-1-methyl-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) 4.01 9.26 -3.73 1 2 0 21 366.324 4 ↓
Mid Mid (pH 6-8) 4.01 9.96 -32.18 2 2 1 26 367.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[(1R)-1-methyl-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) 4.01 9.52 -3.94 1 2 0 21 366.324 4 ↓
Mid Mid (pH 6-8) 4.01 10.25 -38.41 2 2 1 26 367.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(1S)-1-methyl-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) 3.62 10.09 -28.43 2 2 1 26 302.463 4 ↓
Mid Mid (pH 6-8) 3.62 9.47 -2.82 1 2 0 21 301.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(1S)-1-methyl-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) 3.62 10.39 -31.59 2 2 1 26 302.463 4 ↓
Mid Mid (pH 6-8) 3.62 9.68 -3.6 1 2 0 21 301.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(1R)-1-methyl-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) 3.62 10.36 -34.11 2 2 1 26 302.463 4 ↓
Mid Mid (pH 6-8) 3.62 9.58 -3.06 1 2 0 21 301.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(1R)-1-methyl-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) 3.62 10.04 -30.39 2 2 1 26 302.463 4 ↓
Mid Mid (pH 6-8) 3.62 9.37 -3.66 1 2 0 21 301.455 4 ↓

Parameters Provided:

ring.id = 547960
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 = 547960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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