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Analogs

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Popular Name: (5R)-8-bromo-N-(2-furylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(2-furylmethyl)-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) 2.63 7.98 -38.03 2 3 1 39 323.21 3 ↓

Analogs

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Popular Name: (5S)-8-bromo-N-(2-furylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(2-furylmethyl)-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) 2.63 7.98 -40.29 2 3 1 39 323.21 3 ↓

Analogs

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Popular Name: (5S)-N-(2-furylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(2-furylmethyl)-9-methyl-…

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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) 2.25 8.11 -35.9 2 3 1 39 258.341 3 ↓

Analogs

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Popular Name: (5R)-N-(2-furylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(2-furylmethyl)-9-methyl-…

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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) 2.25 8.1 -33.69 2 3 1 39 258.341 3 ↓

Analogs

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

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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) 3.41 9.34 -30.9 2 3 1 39 351.264 3 ↓

Analogs

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

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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) 3.41 9.28 -35.38 2 3 1 39 351.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.41 9.28 -35.35 2 3 1 39 351.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.41 9.35 -30.91 2 3 1 39 351.264 3 ↓

Analogs

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

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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) 3.03 9.49 -27.79 2 3 1 39 286.395 3 ↓

Analogs

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

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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) 3.03 9.4 -31.21 2 3 1 39 286.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.03 9.41 -31.26 2 3 1 39 286.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.03 9.48 -27.79 2 3 1 39 286.395 3 ↓

Parameters Provided:

ring.id = 544560
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 = 544560 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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