UCSF
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Analogs

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Popular Name: (10S)-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-amine (10S)-2,3,6,7,9,10-hexahydro-[1,…

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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) -1.11 2.16 -43.07 3 4 1 55 222.264 0 ↓
Hi High (pH 8-9.5) -1.11 1.99 -5.97 2 4 0 54 221.256 0 ↓

Analogs

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Popular Name: (10R)-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-amine (10R)-2,3,6,7,9,10-hexahydro-[1,…

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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) -1.11 2.17 -43.09 3 4 1 55 222.264 0 ↓
Hi High (pH 8-9.5) -1.11 1.99 -5.94 2 4 0 54 221.256 0 ↓

Analogs

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Popular Name: (10S)-N-methyl-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-amine (10S)-N-methyl-2,3,6,7,9,10-hexa…

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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) 1.14 4.18 -37.61 2 4 1 44 236.291 1 ↓
Hi High (pH 8-9.5) 1.14 3.49 -5.43 1 4 0 40 235.283 1 ↓

Analogs

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Popular Name: (10R)-N-methyl-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-amine (10R)-N-methyl-2,3,6,7,9,10-hexa…

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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) 1.14 4.18 -37.63 2 4 1 44 236.291 1 ↓
Hi High (pH 8-9.5) 1.14 3.6 -5.8 1 4 0 40 235.283 1 ↓

Analogs

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Popular Name: (10S)-N-ethyl-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-amine (10S)-N-ethyl-2,3,6,7,9,10-hexah…

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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) 1.52 5.02 -36.24 2 4 1 44 250.318 2 ↓
Hi High (pH 8-9.5) 1.52 4.36 -5.23 1 4 0 40 249.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-N-ethyl-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-amine (10R)-N-ethyl-2,3,6,7,9,10-hexah…

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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) 1.52 5.02 -36.28 2 4 1 44 250.318 2 ↓
Hi High (pH 8-9.5) 1.52 4.48 -5.56 1 4 0 40 249.31 2 ↓

Analogs

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Popular Name: (10S)-N-propyl-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-amine (10S)-N-propyl-2,3,6,7,9,10-hexa…

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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) 2.02 5.78 -36.78 2 4 1 44 264.345 3 ↓
Hi High (pH 8-9.5) 2.02 5.12 -5.11 1 4 0 40 263.337 3 ↓

Analogs

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Popular Name: (10R)-N-propyl-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-amine (10R)-N-propyl-2,3,6,7,9,10-hexa…

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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) 2.02 5.78 -36.74 2 4 1 44 264.345 3 ↓
Hi High (pH 8-9.5) 2.02 5.24 -5.46 1 4 0 40 263.337 3 ↓

Analogs

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Popular Name: (10S)-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-ol (10S)-2,3,6,7,9,10-hexahydro-[1,…

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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) 0.59 2.26 -7.68 1 4 0 48 222.24 0 ↓

Analogs

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Popular Name: (10R)-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepin-10-ol (10R)-2,3,6,7,9,10-hexahydro-[1,…

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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) 0.59 1.21 -8.24 1 4 0 48 222.24 0 ↓

Analogs

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Popular Name: (10S)-10-chloro-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepine (10S)-10-chloro-2,3,6,7,9,10-hex…

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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) 1.96 4.83 -6.22 0 3 0 28 240.686 0 ↓

Analogs

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Popular Name: (10R)-10-chloro-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepine (10R)-10-chloro-2,3,6,7,9,10-hex…

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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) 1.96 4.79 -5.97 0 3 0 28 240.686 0 ↓

Analogs

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Popular Name: (10S)-10-bromo-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepine (10S)-10-bromo-2,3,6,7,9,10-hexa…

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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) 2.09 4.92 -6.02 0 3 0 28 285.137 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-10-bromo-2,3,6,7,9,10-hexahydro-[1,4]dioxino[2,3-h][3]benzoxepine (10R)-10-bromo-2,3,6,7,9,10-hexa…

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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) 2.09 4.92 -6.01 0 3 0 28 285.137 0 ↓

Parameters Provided:

ring.id = 151531
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 = 151531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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