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Popular Name: N-methyl-1-[5-(thiomorpholinomethyl)isoxazol-3-yl]methanamine N-methyl-1-[5-(thiomorpholinomet…

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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) 0.65 5.04 -101.81 3 4 2 47 229.349 4 ↓
Hi High (pH 8-9.5) 0.65 3.6 -43.69 2 4 1 42 228.341 4 ↓

Analogs

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Popular Name: N-[[5-(thiomorpholinomethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(thiomorpholinomethyl)isox…

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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) 1.02 5.91 -101.8 3 4 2 47 243.376 5 ↓
Hi High (pH 8-9.5) 1.02 4.52 -43.53 2 4 1 42 242.368 5 ↓

Analogs

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Popular Name: N-[[5-(thiomorpholinomethyl)isoxazol-3-yl]methyl]propan-1-amine N-[[5-(thiomorpholinomethyl)isox…

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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) 1.53 6.66 -103.3 3 4 2 47 257.403 6 ↓

Analogs

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Popular Name: N-[[5-(thiomorpholinomethyl)isoxazol-3-yl]methyl]propan-2-amine N-[[5-(thiomorpholinomethyl)isox…

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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) 1.32 6.42 -100.21 3 4 2 47 257.403 5 ↓
Hi High (pH 8-9.5) 1.32 5.21 -43.3 2 4 1 42 256.395 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-(thiomorpholinomethyl)isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-(thiomorpholinome…

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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) 1.84 6.86 -99.37 3 4 2 47 271.43 5 ↓
Hi High (pH 8-9.5) 1.84 5.62 -43.21 2 4 1 42 270.422 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-(thiomorpholinomethyl)isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-(thiomorpholinome…

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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) 1.77 7.35 -104.12 3 4 2 47 271.43 6 ↓

Analogs

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Popular Name: [5-(thiomorpholinomethyl)isoxazol-3-yl]methanamine [5-(thiomorpholinomethyl)isoxazo…

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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) 0.28 3.17 -106.77 4 4 2 58 215.322 3 ↓
Hi High (pH 8-9.5) 0.28 2.77 -45.84 3 4 1 56 214.314 3 ↓

Analogs

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Popular Name: 5-[[(3R)-3-methylthiomorpholin-4-yl]methyl]isoxazole-3-carboxylic 5-[[(3R)-3-methylthiomorpholin-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) 0.99 6.2 -62.61 1 5 0 71 242.3 3 ↓

Analogs

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Popular Name: 5-[[(3S)-3-methylthiomorpholin-4-yl]methyl]isoxazole-3-carboxylic 5-[[(3S)-3-methylthiomorpholin-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) 0.99 6.26 -62.74 1 5 0 71 242.3 3 ↓

Analogs

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Popular Name: [5-[[(3R)-3-methylthiomorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(3R)-3-methylthiomorpholin-…

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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) 0.60 3.62 -104.51 4 4 2 58 229.349 3 ↓
Hi High (pH 8-9.5) 0.60 3.22 -40.42 3 4 1 56 228.341 3 ↓

Analogs

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Popular Name: [5-[[(3S)-3-methylthiomorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(3S)-3-methylthiomorpholin-…

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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) 0.60 3.7 -103.32 4 4 2 58 229.349 3 ↓
Hi High (pH 8-9.5) 0.60 3.3 -39.88 3 4 1 56 228.341 3 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(3R)-3-methylthiomorpholin-4-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(3R)-3-methylthi…

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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) 0.98 5.5 -99.49 3 4 2 47 243.376 4 ↓
Hi High (pH 8-9.5) 0.98 4.04 -42.44 2 4 1 42 242.368 4 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(3S)-3-methylthiomorpholin-4-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(3S)-3-methylthi…

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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) 0.98 5.57 -98.22 3 4 2 47 243.376 4 ↓
Hi High (pH 8-9.5) 0.98 4.12 -41.79 2 4 1 42 242.368 4 ↓

Analogs

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Popular Name: [5-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2S,6R)-2,6-dimethylthiomor…

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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) 1.00 4.54 -107.69 4 4 2 58 243.376 3 ↓
Hi High (pH 8-9.5) 1.00 4.13 -43.3 3 4 1 56 242.368 3 ↓

Analogs

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Popular Name: [5-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2S,6S)-2,6-dimethylthiomor…

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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) 1.00 4.6 -107.1 4 4 2 58 243.376 3 ↓
Hi High (pH 8-9.5) 1.00 4.2 -42.69 3 4 1 56 242.368 3 ↓

Analogs

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Popular Name: [5-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2R,6R)-2,6-dimethylthiomor…

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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) 1.00 4.68 -106.34 4 4 2 58 243.376 3 ↓
Hi High (pH 8-9.5) 1.00 4.28 -42.57 3 4 1 56 242.368 3 ↓

Parameters Provided:

ring.id = 231021
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 = 231021 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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