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Analogs

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Popular Name: N-[[(2R,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-methyl-morpholin-2-yl]methyl]propan-2-amine N-[[(2R,3S)-3-(2,3-dihydrobenzof…

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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) 2.24 4.98 -34.87 2 4 1 38 291.415 4 ↓
Lo Low (pH 4.5-6) 2.24 6.72 -104.45 3 4 2 40 292.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-methyl-morpholin-2-yl]methyl]propan-2-amine N-[[(2S,3S)-3-(2,3-dihydrobenzof…

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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) 2.24 4.96 -34.99 2 4 1 38 291.415 4 ↓
Lo Low (pH 4.5-6) 2.24 6.99 -100.06 3 4 2 40 292.423 4 ↓

Analogs

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Popular Name: N-[[(2R,3R)-3-(2,3-dihydrobenzofuran-5-yl)-4-methyl-morpholin-2-yl]methyl]propan-2-amine N-[[(2R,3R)-3-(2,3-dihydrobenzof…

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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) 2.24 4.94 -35.7 2 4 1 38 291.415 4 ↓
Lo Low (pH 4.5-6) 2.24 6.95 -100.18 3 4 2 40 292.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-3-(2,3-dihydrobenzofuran-5-yl)-4-methyl-morpholin-2-yl]methyl]propan-2-amine N-[[(2S,3R)-3-(2,3-dihydrobenzof…

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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) 2.24 5.09 -35.39 2 4 1 38 291.415 4 ↓
Lo Low (pH 4.5-6) 2.24 6.77 -104.45 3 4 2 40 292.423 4 ↓

Analogs

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Popular Name: [(2R,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-ethyl-morpholin-2-yl]methanamine [(2R,3S)-3-(2,3-dihydrobenzofura…

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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) 0.96 2.47 -42.46 3 4 1 49 263.361 3 ↓
Hi High (pH 8-9.5) 0.96 2.02 -4.43 2 4 0 48 262.353 3 ↓
Lo Low (pH 4.5-6) 0.96 4.14 -108.87 4 4 2 51 264.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-ethyl-morpholin-2-yl]methanamine [(2S,3S)-3-(2,3-dihydrobenzofura…

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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) 0.96 2.47 -42.29 3 4 1 49 263.361 3 ↓
Hi High (pH 8-9.5) 0.96 2.1 -4.52 2 4 0 48 262.353 3 ↓
Lo Low (pH 4.5-6) 0.96 4.4 -104.42 4 4 2 51 264.369 3 ↓

Analogs

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Popular Name: 1-[(2R,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-ethyl-morpholin-2-yl]-N-methyl-methanamine 1-[(2R,3S)-3-(2,3-dihydrobenzofu…

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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) 1.94 4.36 -37.47 2 4 1 38 277.388 4 ↓
Lo Low (pH 4.5-6) 1.94 6 -103.7 3 4 2 40 278.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-ethyl-morpholin-2-yl]-N-methyl-methanamine 1-[(2S,3S)-3-(2,3-dihydrobenzofu…

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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) 1.94 4.35 -37.35 2 4 1 38 277.388 4 ↓
Lo Low (pH 4.5-6) 1.94 6.26 -99.73 3 4 2 40 278.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-propyl-morpholin-2-yl]methanamine [(2R,3S)-3-(2,3-dihydrobenzofura…

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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) 1.47 3.23 -42.68 3 4 1 49 277.388 4 ↓
Hi High (pH 8-9.5) 1.47 2.85 -4.22 2 4 0 48 276.38 4 ↓
Lo Low (pH 4.5-6) 1.47 4.86 -110.45 4 4 2 51 278.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-propyl-morpholin-2-yl]methanamine [(2S,3S)-3-(2,3-dihydrobenzofura…

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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) 1.47 3.23 -42.31 3 4 1 49 277.388 4 ↓
Hi High (pH 8-9.5) 1.47 2.76 -4.72 2 4 0 48 276.38 4 ↓
Lo Low (pH 4.5-6) 1.47 5.13 -105.83 4 4 2 51 278.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-propyl-morpholin-2-yl]-N-methyl-methanamine 1-[(2R,3S)-3-(2,3-dihydrobenzofu…

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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) 2.45 5.11 -37.69 2 4 1 38 291.415 5 ↓
Lo Low (pH 4.5-6) 2.45 6.75 -105.28 3 4 2 40 292.423 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-propyl-morpholin-2-yl]-N-methyl-methanamine 1-[(2S,3S)-3-(2,3-dihydrobenzofu…

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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) 2.45 5.1 -37.4 2 4 1 38 291.415 5 ↓
Lo Low (pH 4.5-6) 2.45 7.01 -101.17 3 4 2 40 292.423 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-isopropyl-morpholin-2-yl]methanamine [(2R,3S)-3-(2,3-dihydrobenzofura…

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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) 1.26 2.92 -42.07 3 4 1 49 277.388 3 ↓
Hi High (pH 8-9.5) 1.26 2.47 -4.28 2 4 0 48 276.38 3 ↓
Lo Low (pH 4.5-6) 1.26 4.41 -108.08 4 4 2 51 278.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-isopropyl-morpholin-2-yl]methanamine [(2S,3S)-3-(2,3-dihydrobenzofura…

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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) 1.26 2.74 -41.87 3 4 1 49 277.388 3 ↓
Hi High (pH 8-9.5) 1.26 2.36 -4.37 2 4 0 48 276.38 3 ↓
Lo Low (pH 4.5-6) 1.26 4.67 -103.22 4 4 2 51 278.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-isopropyl-morpholin-2-yl]-N-methyl-methanamine 1-[(2R,3S)-3-(2,3-dihydrobenzofu…

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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) 2.24 4.81 -37.13 2 4 1 38 291.415 4 ↓
Lo Low (pH 4.5-6) 2.24 6.3 -102.81 3 4 2 40 292.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-3-(2,3-dihydrobenzofuran-5-yl)-4-isopropyl-morpholin-2-yl]-N-methyl-methanamine 1-[(2S,3S)-3-(2,3-dihydrobenzofu…

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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) 2.24 4.62 -37.04 2 4 1 38 291.415 4 ↓
Lo Low (pH 4.5-6) 2.24 6.55 -98.54 3 4 2 40 292.423 4 ↓

Parameters Provided:

ring.id = 529796
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 = 529796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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