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Analogs

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Popular Name: (5aS,10bR)-1-[(2-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(2-fluorophenyl)me…

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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) 2.64 6.42 -10.05 0 4 0 47 347.411 2 ↓

Analogs

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Popular Name: (5aS,10bR)-1-[(4-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(4-fluorophenyl)me…

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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) 2.69 6.41 -8.64 0 4 0 47 347.411 2 ↓

Analogs

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Popular Name: (5aS,10bR)-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathi (5aS,10bR)-1-[[3-(trifluoromethy…

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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) 3.40 7.36 -9.29 0 4 0 47 397.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,10bR)-1-[(3-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(3-fluorophenyl)me…

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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) 2.66 6.41 -9.2 0 4 0 47 347.411 2 ↓

Analogs

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Popular Name: (5aS,10bR)-1-[(4-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(4-chlorophenyl)me…

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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) 3.20 6.85 -8.24 0 4 0 47 363.866 2 ↓

Analogs

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Popular Name: (5aS,10bR)-1-[(2-bromophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(2-bromophenyl)met…

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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) 3.29 6.87 -8.68 0 4 0 47 408.317 2 ↓

Analogs

15937254
15937254
15937307
15937307

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Popular Name: (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-benzyl-4,5a,6,10b-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) 2.52 6.43 -8.5 0 4 0 47 329.421 2 ↓

Analogs

15937307
15937307
15937230
15937230

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Popular Name: (5aS,10bR)-1-(o-tolylmethyl)-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-(o-tolylmethyl)-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) 2.92 6.77 -8.12 0 4 0 47 343.448 2 ↓

Analogs

15937230
15937230

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Popular Name: (5aS,10bR)-1-(p-tolylmethyl)-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-(p-tolylmethyl)-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) 2.97 7.09 -8.48 0 4 0 47 343.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(3-chlorophenyl)me…

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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) 3.18 6.85 -8.6 0 4 0 47 363.866 2 ↓

Parameters Provided:

ring.id = 253808
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 = 253808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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