UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.13 5.92 -42.74 3 3 1 46 256.325 2 ↓
Mid Mid (pH 6-8) 1.13 5.76 -4.91 2 3 0 44 255.317 2 ↓

Analogs

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

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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) 1.13 5.92 -43.58 3 3 1 46 256.325 2 ↓
Mid Mid (pH 6-8) 1.13 5.75 -4.93 2 3 0 44 255.317 2 ↓

Analogs

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

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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) 3.39 7.9 -36.02 2 3 1 35 270.352 3 ↓
Hi High (pH 8-9.5) 3.39 7.23 -4.87 1 3 0 30 269.344 3 ↓

Analogs

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

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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) 3.39 7.9 -35.73 2 3 1 35 270.352 3 ↓
Hi High (pH 8-9.5) 3.39 7.33 -5.07 1 3 0 30 269.344 3 ↓

Analogs

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Popular Name: (5S)-N-ethyl-7-phenoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-N-ethyl-7-phenoxy-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) 3.76 8.73 -34.58 2 3 1 35 284.379 4 ↓
Hi High (pH 8-9.5) 3.76 8.12 -4.56 1 3 0 30 283.371 4 ↓

Analogs

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Popular Name: (5R)-N-ethyl-7-phenoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-N-ethyl-7-phenoxy-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) 3.76 8.73 -34.28 2 3 1 35 284.379 4 ↓
Hi High (pH 8-9.5) 3.76 8.22 -4.86 1 3 0 30 283.371 4 ↓

Analogs

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

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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) 2.83 6.01 -6.5 1 3 0 39 256.301 2 ↓

Analogs

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

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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) 2.83 4.97 -7.85 1 3 0 39 256.301 2 ↓

Analogs

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

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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) 4.21 8.57 -5.24 0 2 0 18 274.747 2 ↓

Analogs

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

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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) 4.21 8.55 -5.75 0 2 0 18 274.747 2 ↓

Analogs

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Popular Name: (5S)-5-bromo-7-phenoxy-1,2,4,5-tetrahydro-3-benzoxepine (5S)-5-bromo-7-phenoxy-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) 4.34 8.67 -4.98 0 2 0 18 319.198 2 ↓

Analogs

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Popular Name: (5R)-5-bromo-7-phenoxy-1,2,4,5-tetrahydro-3-benzoxepine (5R)-5-bromo-7-phenoxy-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) 4.34 8.68 -4.82 0 2 0 18 319.198 2 ↓

Parameters Provided:

ring.id = 151539
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 = 151539 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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