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Popular Name: (3R)-6-[(3,5-dimethylisoxazol-4-yl)methoxy]-2,3-dihydrobenzofuran-3-amine (3R)-6-[(3,5-dimethylisoxazol-4-…

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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) -0.22 3.14 -55.78 3 5 1 72 261.301 3 ↓
Hi High (pH 8-9.5) -0.22 2.84 -11.86 2 5 0 71 260.293 3 ↓

Analogs

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Popular Name: (3S)-6-[(3,5-dimethylisoxazol-4-yl)methoxy]-2,3-dihydrobenzofuran-3-amine (3S)-6-[(3,5-dimethylisoxazol-4-…

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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) -0.22 3.15 -59.08 3 5 1 72 261.301 3 ↓
Hi High (pH 8-9.5) -0.22 2.85 -10.56 2 5 0 71 260.293 3 ↓

Analogs

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Popular Name: (3R)-6-(isoxazol-4-ylmethoxy)-2,3-dihydrobenzofuran-3-amine (3R)-6-(isoxazol-4-ylmethoxy)-2,…

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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 1.87 -54.65 3 5 1 72 233.247 3 ↓
Hi High (pH 8-9.5) -0.66 1.57 -11.48 2 5 0 71 232.239 3 ↓

Analogs

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Popular Name: (3S)-6-(isoxazol-4-ylmethoxy)-2,3-dihydrobenzofuran-3-amine (3S)-6-(isoxazol-4-ylmethoxy)-2,…

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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 1.88 -57.57 3 5 1 72 233.247 3 ↓
Hi High (pH 8-9.5) -0.66 1.57 -10.14 2 5 0 71 232.239 3 ↓

Analogs

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Popular Name: (3R)-6-[(3,5-dimethylisoxazol-4-yl)methoxy]-N-methyl-2,3-dihydrobenzofuran-3-amine (3R)-6-[(3,5-dimethylisoxazol-4-…

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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) 2.03 4.89 -49.92 2 5 1 61 275.328 4 ↓
Hi High (pH 8-9.5) 2.03 3.64 -11.06 1 5 0 57 274.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6-[(3,5-dimethylisoxazol-4-yl)methoxy]-N-methyl-2,3-dihydrobenzofuran-3-amine (3S)-6-[(3,5-dimethylisoxazol-4-…

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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) 2.03 4.89 -50.04 2 5 1 61 275.328 4 ↓
Hi High (pH 8-9.5) 2.03 3.65 -10.3 1 5 0 57 274.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6-(isoxazol-4-ylmethoxy)-N-methyl-2,3-dihydrobenzofuran-3-amine (3S)-6-(isoxazol-4-ylmethoxy)-N-…

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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) 1.59 3.61 -48.63 2 5 1 61 247.274 4 ↓
Hi High (pH 8-9.5) 1.59 2.35 -10.73 1 5 0 57 246.266 4 ↓

Analogs

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Popular Name: (3R)-6-(isoxazol-4-ylmethoxy)-N-methyl-2,3-dihydrobenzofuran-3-amine (3R)-6-(isoxazol-4-ylmethoxy)-N-…

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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) 1.59 3.61 -48.78 2 5 1 61 247.274 4 ↓
Hi High (pH 8-9.5) 1.59 2.36 -9.93 1 5 0 57 246.266 4 ↓

Analogs

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Popular Name: (3S)-6-[(3,5-dimethylisoxazol-4-yl)methoxy]-N-ethyl-2,3-dihydrobenzofuran-3-amine (3S)-6-[(3,5-dimethylisoxazol-4-…

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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) 2.41 5.75 -48.61 2 5 1 61 289.355 5 ↓
Hi High (pH 8-9.5) 2.41 4.58 -10.79 1 5 0 57 288.347 5 ↓

Analogs

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Popular Name: (3R)-6-[(3,5-dimethylisoxazol-4-yl)methoxy]-N-ethyl-2,3-dihydrobenzofuran-3-amine (3R)-6-[(3,5-dimethylisoxazol-4-…

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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) 2.41 5.75 -48.69 2 5 1 61 289.355 5 ↓
Hi High (pH 8-9.5) 2.41 4.6 -10.02 1 5 0 57 288.347 5 ↓

Analogs

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Popular Name: (3S)-N-ethyl-6-(isoxazol-4-ylmethoxy)-2,3-dihydrobenzofuran-3-amine (3S)-N-ethyl-6-(isoxazol-4-ylmet…

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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) 1.97 4.44 -47.45 2 5 1 61 261.301 5 ↓
Hi High (pH 8-9.5) 1.97 3.27 -10.53 1 5 0 57 260.293 5 ↓

Analogs

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Popular Name: (3R)-N-ethyl-6-(isoxazol-4-ylmethoxy)-2,3-dihydrobenzofuran-3-amine (3R)-N-ethyl-6-(isoxazol-4-ylmet…

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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) 1.97 4.44 -47.54 2 5 1 61 261.301 5 ↓
Hi High (pH 8-9.5) 1.97 3.29 -9.79 1 5 0 57 260.293 5 ↓

Analogs

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Popular Name: (3S)-6-(isoxazol-4-ylmethoxy)-N-propyl-2,3-dihydrobenzofuran-3-amine (3S)-6-(isoxazol-4-ylmethoxy)-N-…

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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) 2.47 5.2 -48.18 2 5 1 61 275.328 6 ↓
Hi High (pH 8-9.5) 2.47 4.04 -10.38 1 5 0 57 274.32 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-(isoxazol-4-ylmethoxy)-N-propyl-2,3-dihydrobenzofuran-3-amine (3R)-6-(isoxazol-4-ylmethoxy)-N-…

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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) 2.47 5.19 -48.3 2 5 1 61 275.328 6 ↓
Hi High (pH 8-9.5) 2.47 4.05 -9.61 1 5 0 57 274.32 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-[(3,5-dimethylisoxazol-4-yl)methoxy]-2,3-dihydrobenzofuran-3-ol (3R)-6-[(3,5-dimethylisoxazol-4-…

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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) 1.48 2.5 -13.52 1 5 0 65 261.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6-[(3,5-dimethylisoxazol-4-yl)methoxy]-2,3-dihydrobenzofuran-3-ol (3S)-6-[(3,5-dimethylisoxazol-4-…

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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) 1.48 2.5 -12.21 1 5 0 65 261.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-(isoxazol-4-ylmethoxy)-2,3-dihydrobenzofuran-3-ol (3R)-6-(isoxazol-4-ylmethoxy)-2,…

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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) 1.04 1.23 -13.16 1 5 0 65 233.223 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6-(isoxazol-4-ylmethoxy)-2,3-dihydrobenzofuran-3-ol (3S)-6-(isoxazol-4-ylmethoxy)-2,…

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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) 1.04 1.23 -11.94 1 5 0 65 233.223 3 ↓

Parameters Provided:

ring.id = 275037
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 = 275037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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