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Analogs

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Popular Name: (11S)-6-chloro-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-amine (11S)-6-chloro-3,7,8,9,10,11-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) 1.00 4.5 -41.44 3 3 1 46 254.737 0 ↓
Hi High (pH 8-9.5) 1.00 4.31 -4.31 2 3 0 44 253.729 0 ↓

Analogs

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Popular Name: (11R)-6-chloro-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-amine (11R)-6-chloro-3,7,8,9,10,11-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) 1.00 5.02 -42.04 3 3 1 46 254.737 0 ↓
Hi High (pH 8-9.5) 1.00 4.77 -4.28 2 3 0 44 253.729 0 ↓

Analogs

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Popular Name: (11R)-6-chloro-N-methyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11R)-6-chloro-N-methyl-3,7,8,9,…

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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) 2.35 6.11 -36.63 2 3 1 35 268.764 1 ↓
Hi High (pH 8-9.5) 2.35 5.5 -3.71 1 3 0 30 267.756 1 ↓

Analogs

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Popular Name: (11S)-6-chloro-N-methyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11S)-6-chloro-N-methyl-3,7,8,9,…

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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) 2.35 6.1 -36.31 2 3 1 35 268.764 1 ↓
Hi High (pH 8-9.5) 2.35 5.33 -4.87 1 3 0 30 267.756 1 ↓

Analogs

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Popular Name: (11R)-6-chloro-N-ethyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11R)-6-chloro-N-ethyl-3,7,8,9,1…

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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) 2.73 6.94 -34.93 2 3 1 35 282.791 2 ↓

Analogs

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Popular Name: (11S)-6-chloro-N-ethyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11S)-6-chloro-N-ethyl-3,7,8,9,1…

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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) 2.73 6.95 -34.67 2 3 1 35 282.791 2 ↓

Analogs

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Popular Name: (11R)-6-chloro-N-propyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11R)-6-chloro-N-propyl-3,7,8,9,…

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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) 3.23 7.7 -35.39 2 3 1 35 296.818 3 ↓

Analogs

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Popular Name: (11S)-6-chloro-N-propyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11S)-6-chloro-N-propyl-3,7,8,9,…

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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) 3.23 7.71 -35.08 2 3 1 35 296.818 3 ↓

Analogs

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Popular Name: (11S)-6-bromo-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-amine (11S)-6-bromo-3,7,8,9,10,11-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) 1.13 4.58 -41.45 3 3 1 46 299.188 0 ↓
Hi High (pH 8-9.5) 1.13 4.43 -4.35 2 3 0 44 298.18 0 ↓

Analogs

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Popular Name: (11R)-6-bromo-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-amine (11R)-6-bromo-3,7,8,9,10,11-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) 1.13 5.12 -42.12 3 3 1 46 299.188 0 ↓
Hi High (pH 8-9.5) 1.13 4.86 -4.31 2 3 0 44 298.18 0 ↓

Analogs

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Popular Name: (11R)-6-bromo-N-methyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11R)-6-bromo-N-methyl-3,7,8,9,1…

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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) 2.48 6.19 -36.64 2 3 1 35 313.215 1 ↓
Hi High (pH 8-9.5) 2.48 5.58 -3.71 1 3 0 30 312.207 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11S)-6-bromo-N-methyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11S)-6-bromo-N-methyl-3,7,8,9,1…

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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) 2.48 6.19 -36.36 2 3 1 35 313.215 1 ↓
Hi High (pH 8-9.5) 2.48 5.41 -4.92 1 3 0 30 312.207 1 ↓

Analogs

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Popular Name: (11R)-6-bromo-N-ethyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11R)-6-bromo-N-ethyl-3,7,8,9,10…

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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) 2.86 7.02 -34.96 2 3 1 35 327.242 2 ↓

Analogs

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Popular Name: (11S)-6-bromo-N-ethyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11S)-6-bromo-N-ethyl-3,7,8,9,10…

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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) 2.86 7.03 -34.67 2 3 1 35 327.242 2 ↓

Analogs

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Popular Name: (11R)-6-bromo-N-propyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11R)-6-bromo-N-propyl-3,7,8,9,1…

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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) 3.36 7.77 -35.41 2 3 1 35 341.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11S)-6-bromo-N-propyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine (11S)-6-bromo-N-propyl-3,7,8,9,1…

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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) 3.36 7.79 -35.06 2 3 1 35 341.269 3 ↓

Analogs

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Popular Name: (11S)-6-chloro-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-ol (11S)-6-chloro-3,7,8,9,10,11-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) 2.70 4.14 -6.29 1 3 0 39 254.713 0 ↓

Analogs

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Popular Name: (11R)-6-chloro-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-ol (11R)-6-chloro-3,7,8,9,10,11-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) 2.70 5.11 -6.36 1 3 0 39 254.713 0 ↓

Analogs

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Popular Name: (11S)-6-bromo-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-ol (11S)-6-bromo-3,7,8,9,10,11-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) 2.83 4.22 -6.29 1 3 0 39 299.164 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11R)-6-bromo-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-ol (11R)-6-bromo-3,7,8,9,10,11-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) 2.83 5.21 -6.34 1 3 0 39 299.164 0 ↓

Parameters Provided:

ring.id = 151525
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 = 151525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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