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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: (4aS,8aS)-2-[[(3S)-3-methylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3S)-3-methylpyrro…

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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) 3.16 7.64 -103.15 3 2 2 21 238.419 2 ↓
Hi High (pH 8-9.5) 3.16 6.2 -32.98 2 2 1 16 237.411 2 ↓
Mid Mid (pH 6-8) 3.16 6 -37.75 2 2 1 20 237.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3R)-3-methylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3R)-3-methylpyrro…

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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) 3.16 8.01 -100.85 3 2 2 21 238.419 2 ↓
Hi High (pH 8-9.5) 3.16 6.56 -34.11 2 2 1 16 237.411 2 ↓
Mid Mid (pH 6-8) 3.16 6.82 -37.58 2 2 1 20 237.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3S)-3-ethylpyrrol…

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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) 3.49 8.25 -104.47 3 2 2 21 252.446 3 ↓
Hi High (pH 8-9.5) 3.49 6.81 -32.06 2 2 1 16 251.438 3 ↓
Mid Mid (pH 6-8) 3.49 6.87 -36.1 2 2 1 20 251.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3R)-3-ethylpyrrol…

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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) 3.49 8.4 -102.47 3 2 2 21 252.446 3 ↓
Hi High (pH 8-9.5) 3.49 6.94 -34.58 2 2 1 16 251.438 3 ↓
Mid Mid (pH 6-8) 3.49 7.22 -37.98 2 2 1 20 251.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3S)-3-propylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3S)-3-propylpyrro…

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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) 4.05 9.02 -106.41 3 2 2 21 266.473 4 ↓
Hi High (pH 8-9.5) 4.05 7.57 -32.68 2 2 1 16 265.465 4 ↓
Mid Mid (pH 6-8) 4.05 7.63 -36.54 2 2 1 20 265.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3R)-3-propylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3R)-3-propylpyrro…

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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) 4.05 8.9 -104.98 3 2 2 21 266.473 4 ↓
Hi High (pH 8-9.5) 4.05 7.42 -34.91 2 2 1 16 265.465 4 ↓
Mid Mid (pH 6-8) 4.05 7.29 -39.36 2 2 1 20 265.465 4 ↓

Parameters Provided:

ring.id = 306594
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 = 306594 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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