UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-ol (3R)-3-(2,3-dihydro-1,4-benzodio…

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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) 0.76 1.17 -45.7 3 4 1 55 222.264 1 ↓
Hi High (pH 8-9.5) 0.76 -0.25 -6.2 2 4 0 51 221.256 1 ↓

Analogs

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Popular Name: (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-ol (3S)-3-(2,3-dihydro-1,4-benzodio…

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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) 0.76 1.17 -44.55 3 4 1 55 222.264 1 ↓
Hi High (pH 8-9.5) 0.76 -0.24 -6.03 2 4 0 51 221.256 1 ↓

Analogs

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Popular Name: (2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isobutyl-3-methyl-pyrrolidine (2R,3R)-3-(2,3-dihydro-1,4-benzo…

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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) 3.60 7.2 -44.73 2 3 1 35 276.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isobutyl-3-methyl-pyrrolidine (2S,3R)-3-(2,3-dihydro-1,4-benzo…

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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) 3.60 7.64 -43.76 2 3 1 35 276.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isobutyl-3-methyl-pyrrolidine (2R,3S)-3-(2,3-dihydro-1,4-benzo…

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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) 3.60 7.22 -43.08 2 3 1 35 276.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isobutyl-3-methyl-pyrrolidine (2S,3S)-3-(2,3-dihydro-1,4-benzo…

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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) 3.60 7.34 -42.79 2 3 1 35 276.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isobutyl-pyrrolidine (2R,3S)-3-(2,3-dihydro-1,4-benzo…

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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) 3.45 6.88 -45.13 2 3 1 35 262.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isobutyl-pyrrolidine (2S,3S)-3-(2,3-dihydro-1,4-benzo…

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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) 3.45 7.14 -44.58 2 3 1 35 262.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isobutyl-pyrrolidine (2R,3R)-3-(2,3-dihydro-1,4-benzo…

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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) 3.45 7.05 -44.45 2 3 1 35 262.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isobutyl-pyrrolidine (2S,3R)-3-(2,3-dihydro-1,4-benzo…

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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) 3.45 7.32 -43.96 2 3 1 35 262.373 3 ↓

Parameters Provided:

ring.id = 28899
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 = 28899 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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