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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine 2-(2,3-dihydro-1,4-benzodioxin-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) 1.76 4.68 -38.54 2 3 1 35 206.265 1 ↓

Analogs

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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine 2-(2,3-dihydro-1,4-benzodioxin-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) 1.76 4.66 -38.4 2 3 1 35 206.265 1 ↓

Analogs

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Popular Name: 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-N-ethyl-propanamide 3-[(2R)-2-(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) 1.76 6.62 -42.24 2 5 1 52 305.398 5 ↓
Hi High (pH 8-9.5) 1.76 5.11 -11.75 1 5 0 51 304.39 5 ↓

Analogs

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Popular Name: 3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-N-ethyl-propanamide 3-[(2S)-2-(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) 1.76 6.61 -42.54 2 5 1 52 305.398 5 ↓
Hi High (pH 8-9.5) 1.76 5.17 -11.8 1 5 0 51 304.39 5 ↓

Analogs

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Popular Name: 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-N-isopropyl-propanamide 3-[(2R)-2-(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) 2.06 7.42 -42 2 5 1 52 319.425 5 ↓
Hi High (pH 8-9.5) 2.06 5.91 -11.72 1 5 0 51 318.417 5 ↓

Analogs

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Popular Name: 3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-N-isopropyl-propanamide 3-[(2S)-2-(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) 2.06 7.41 -42.31 2 5 1 52 319.425 5 ↓
Hi High (pH 8-9.5) 2.06 5.98 -11.8 1 5 0 51 318.417 5 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methoxyethyl)pyrrolidine (2R)-2-(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) 1.99 6.65 -32.45 1 4 1 32 264.345 4 ↓
Hi High (pH 8-9.5) 1.99 5.07 -6.58 0 4 0 31 263.337 4 ↓

Analogs

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Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methoxyethyl)pyrrolidine (2S)-2-(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) 1.99 6.98 -31 1 4 1 32 264.345 4 ↓
Hi High (pH 8-9.5) 1.99 5.48 -5.21 0 4 0 31 263.337 4 ↓

Analogs

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Popular Name: N-carbamoyl-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidin-1-yl]propanamide N-carbamoyl-3-[(2S)-2-(2,3-dihyd…

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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) 0.66 3.85 -55.77 4 7 1 95 320.369 4 ↓
Hi High (pH 8-9.5) 0.66 1.61 -21.34 3 7 0 94 319.361 4 ↓

Analogs

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Popular Name: N-carbamoyl-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidin-1-yl]propanamide N-carbamoyl-3-[(2R)-2-(2,3-dihyd…

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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) 0.66 4.56 -56.31 4 7 1 95 320.369 4 ↓
Hi High (pH 8-9.5) 0.66 3.07 -22.53 3 7 0 94 319.361 4 ↓

Analogs

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Popular Name: 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-N,N-diethyl-acetamide 2-[(2R)-2-(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) 2.11 8.28 -29.68 1 5 1 43 319.425 5 ↓
Hi High (pH 8-9.5) 2.11 6.15 -11.33 0 5 0 42 318.417 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-N,N-diethyl-acetamide 2-[(2S)-2-(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) 2.11 8.98 -33.26 1 5 1 43 319.425 5 ↓
Hi High (pH 8-9.5) 2.11 7.63 -9.6 0 5 0 42 318.417 5 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-prop-2-ynyl-pyrrolidine (2R)-2-(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) 2.17 6.52 -5.91 0 3 0 22 243.306 2 ↓
Mid Mid (pH 6-8) 2.17 8.03 -32.78 1 3 1 23 244.314 2 ↓

Analogs

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Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-prop-2-ynyl-pyrrolidine (2S)-2-(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) 2.17 6.59 -5.67 0 3 0 22 243.306 2 ↓
Mid Mid (pH 6-8) 2.17 8.04 -32.33 1 3 1 23 244.314 2 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-ethyl-pyrrolidine-1-carboxamide (2R)-2-(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) 2.59 5.69 -13.53 1 5 0 51 276.336 2 ↓

Analogs

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Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-ethyl-pyrrolidine-1-carboxamide (2S)-2-(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) 2.59 5.57 -13.31 1 5 0 51 276.336 2 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.83 8.25 -41.18 1 5 1 49 292.355 5 ↓
Hi High (pH 8-9.5) 1.83 6.73 -9.23 0 5 0 48 291.347 5 ↓

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Popular Name: methyl methyl

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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) 1.83 8.24 -41.35 1 5 1 49 292.355 5 ↓
Hi High (pH 8-9.5) 1.83 6.79 -9.25 0 5 0 48 291.347 5 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-ethoxyethyl)pyrrolidine (2R)-2-(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) 2.37 7.62 -32.53 1 4 1 32 278.372 5 ↓
Hi High (pH 8-9.5) 2.37 6.05 -6.51 0 4 0 31 277.364 5 ↓

Analogs

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Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-ethoxyethyl)pyrrolidine (2S)-2-(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) 2.37 7.95 -31.01 1 4 1 32 278.372 5 ↓
Hi High (pH 8-9.5) 2.37 6.45 -5.09 0 4 0 31 277.364 5 ↓

Parameters Provided:

ring.id = 88449
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 = 88449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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