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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiaz (7R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 1.93 7.57 -43.83 3 3 1 44 292.472 1 ↓
Hi High (pH 8-9.5) 1.93 7.24 -5.82 2 3 0 42 291.464 1 ↓
Mid Mid (pH 6-8) 1.93 7.95 -94.23 4 3 2 45 293.48 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiaz (7R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8…

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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) 1.93 7.52 -44.38 3 3 1 44 292.472 1 ↓
Hi High (pH 8-9.5) 1.93 7.2 -5.99 2 3 0 42 291.464 1 ↓
Mid Mid (pH 6-8) 1.93 7.91 -94.07 4 3 2 45 293.48 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-b (7R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 4.18 9.33 -38.24 2 3 1 33 306.499 2 ↓
Hi High (pH 8-9.5) 4.18 7.92 -4.71 1 3 0 28 305.491 2 ↓
Mid Mid (pH 6-8) 4.18 9.71 -88.22 3 3 2 34 307.507 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-b (7S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 4.18 9.33 -38.13 2 3 1 33 306.499 2 ↓
Hi High (pH 8-9.5) 4.18 7.91 -6.22 1 3 0 28 305.491 2 ↓
Mid Mid (pH 6-8) 4.18 9.71 -88.29 3 3 2 34 307.507 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiaz (7R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.63 6.99 -6.21 1 3 0 36 292.448 1 ↓
Mid Mid (pH 6-8) 3.63 7.38 -25.11 2 3 1 38 293.456 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiaz (7R)-2-[(4aS,8aR)-3,4,4a,5,6,7,8…

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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) 3.63 6.95 -6.34 1 3 0 36 292.448 1 ↓
Mid Mid (pH 6-8) 3.63 7.34 -25 2 3 1 38 293.456 1 ↓

Parameters Provided:

ring.id = 158322
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 = 158322 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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