UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-phenyl-1,2,4,5-tetrahydro…

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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) 1.18 6.41 -41.99 3 2 1 37 240.326 1 ↓
Hi High (pH 8-9.5) 1.18 6.24 -4.3 2 2 0 35 239.318 1 ↓

Analogs

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Popular Name: (5R)-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-phenyl-1,2,4,5-tetrahydro…

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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) 1.18 6.41 -41.94 3 2 1 37 240.326 1 ↓
Hi High (pH 8-9.5) 1.18 6.24 -4.3 2 2 0 35 239.318 1 ↓

Analogs

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Popular Name: (5S)-N-methyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N-methyl-7-phenyl-1,2,4,5-t…

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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) 3.43 8.43 -36.63 2 2 1 26 254.353 2 ↓
Hi High (pH 8-9.5) 3.43 7.73 -4 1 2 0 21 253.345 2 ↓

Analogs

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Popular Name: (5R)-N-methyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N-methyl-7-phenyl-1,2,4,5-t…

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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) 3.43 8.43 -36.66 2 2 1 26 254.353 2 ↓
Hi High (pH 8-9.5) 3.43 7.85 -4.09 1 2 0 21 253.345 2 ↓

Analogs

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Popular Name: (5S)-N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N-ethyl-7-phenyl-1,2,4,5-te…

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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) 3.80 9.26 -35.4 2 2 1 26 268.38 3 ↓
Hi High (pH 8-9.5) 3.80 8.61 -3.67 1 2 0 21 267.372 3 ↓

Analogs

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Popular Name: (5R)-N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N-ethyl-7-phenyl-1,2,4,5-te…

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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) 3.80 9.26 -35.42 2 2 1 26 268.38 3 ↓
Hi High (pH 8-9.5) 3.80 8.73 -3.89 1 2 0 21 267.372 3 ↓

Analogs

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Popular Name: (5S)-7-phenyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-phenyl-N-propyl-1,2,4,5-t…

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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) 4.31 10.03 -35.91 2 2 1 26 282.407 4 ↓
Hi High (pH 8-9.5) 4.31 9.36 -3.6 1 2 0 21 281.399 4 ↓

Analogs

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Popular Name: (5R)-7-phenyl-N-propyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-phenyl-N-propyl-1,2,4,5-t…

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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) 4.31 10.03 -35.92 2 2 1 26 282.407 4 ↓
Hi High (pH 8-9.5) 4.31 9.48 -3.79 1 2 0 21 281.399 4 ↓

Analogs

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Popular Name: (5S)-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol (5S)-7-phenyl-1,2,4,5-tetrahydro…

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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 6.5 -6.13 1 2 0 29 240.302 1 ↓

Analogs

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Popular Name: (5R)-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol (5R)-7-phenyl-1,2,4,5-tetrahydro…

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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 5.47 -6.58 1 2 0 29 240.302 1 ↓

Analogs

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Popular Name: (5S)-5-chloro-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepine (5S)-5-chloro-7-phenyl-1,2,4,5-t…

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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) 4.25 9.07 -4.86 0 1 0 9 258.748 1 ↓

Analogs

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Popular Name: (5R)-5-chloro-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepine (5R)-5-chloro-7-phenyl-1,2,4,5-t…

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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) 4.25 9.06 -4.56 0 1 0 9 258.748 1 ↓

Analogs

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Popular Name: (5S)-5-bromo-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepine (5S)-5-bromo-7-phenyl-1,2,4,5-te…

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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) 4.38 9.17 -4.55 0 1 0 9 303.199 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-bromo-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepine (5R)-5-bromo-7-phenyl-1,2,4,5-te…

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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) 4.38 9.17 -4.56 0 1 0 9 303.199 1 ↓

Parameters Provided:

ring.id = 151537
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 = 151537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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