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Popular Name: (2R)-2-[(3R)-3-methylthiomorpholin-4-yl]-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (2R)-2-[(3R)-3-methylthiomorphol…

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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) 0.34 1.43 -50.56 3 3 1 40 231.385 3 ↓
Hi High (pH 8-9.5) 0.34 1.07 -3.1 2 3 0 38 230.377 3 ↓
Lo Low (pH 4.5-6) 0.34 3.01 -130.71 4 3 2 41 232.393 3 ↓

Analogs

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Popular Name: (2R)-2-[(3S)-3-methylthiomorpholin-4-yl]-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (2R)-2-[(3S)-3-methylthiomorphol…

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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) 0.34 1.94 -48.79 3 3 1 40 231.385 3 ↓
Hi High (pH 8-9.5) 0.34 1.7 -3.08 2 3 0 38 230.377 3 ↓
Lo Low (pH 4.5-6) 0.34 3.67 -123.26 4 3 2 41 232.393 3 ↓

Analogs

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Popular Name: (3R)-3-[[(3R)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-carbaldehyde (3R)-3-[[(3R)-3-methylthiomorpho…

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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) 1.07 2.4 -9.06 0 3 0 30 229.345 3 ↓
Mid Mid (pH 6-8) 1.07 4.42 -48.48 1 3 1 31 230.353 3 ↓

Analogs

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Popular Name: (3R)-3-[[(3S)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-carbaldehyde (3R)-3-[[(3S)-3-methylthiomorpho…

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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) 1.07 3.8 -8.11 0 3 0 30 229.345 3 ↓
Mid Mid (pH 6-8) 1.07 5.27 -40.65 1 3 1 31 230.353 3 ↓

Analogs

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

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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) 0.05 2.16 -43.26 3 3 1 40 231.385 3 ↓
Lo Low (pH 4.5-6) 0.05 3.64 -111.11 4 3 2 41 232.393 3 ↓

Analogs

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Popular Name: [(3R)-3-[[(3S)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanamine [(3R)-3-[[(3S)-3-methylthiomorph…

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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) 0.05 0.58 -44.05 3 3 1 40 231.385 3 ↓
Lo Low (pH 4.5-6) 0.05 2.68 -108.02 4 3 2 41 232.393 3 ↓

Analogs

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Popular Name: N-methyl-1-[(3R)-3-[[(3R)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanamine N-methyl-1-[(3R)-3-[[(3R)-3-meth…

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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) 1.03 1.78 -39.46 2 3 1 29 245.412 4 ↓
Lo Low (pH 4.5-6) 1.03 4.41 -101.75 3 3 2 30 246.42 4 ↓

Analogs

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Popular Name: N-methyl-1-[(3R)-3-[[(3S)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanamine N-methyl-1-[(3R)-3-[[(3S)-3-meth…

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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) 1.03 1.79 -39.64 2 3 1 29 245.412 4 ↓
Lo Low (pH 4.5-6) 1.03 4.41 -102.45 3 3 2 30 246.42 4 ↓

Analogs

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Popular Name: [(3S)-3-[[(3R)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanol [(3S)-3-[[(3R)-3-methylthiomorph…

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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) 0.61 2.85 -39.88 2 3 1 34 232.369 3 ↓
Mid Mid (pH 6-8) 0.61 1.36 -5.44 1 3 0 33 231.361 3 ↓

Analogs

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Popular Name: [(3S)-3-[[(3S)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanol [(3S)-3-[[(3S)-3-methylthiomorph…

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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) 0.61 1.96 -41.41 2 3 1 34 232.369 3 ↓
Mid Mid (pH 6-8) 0.61 -0.12 -5.65 1 3 0 33 231.361 3 ↓

Analogs

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Popular Name: (2R)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (2R)-2-[(2S,6R)-2,6-dimethylthio…

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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) 0.73 2.29 -51.12 3 3 1 40 245.412 3 ↓
Hi High (pH 8-9.5) 0.73 2.71 -3.74 2 3 0 38 244.404 3 ↓
Lo Low (pH 4.5-6) 0.73 4.04 -134.91 4 3 2 41 246.42 3 ↓

Analogs

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Popular Name: (2R)-2-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (2R)-2-[(2S,6S)-2,6-dimethylthio…

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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) 0.73 2.76 -52.33 3 3 1 40 245.412 3 ↓
Hi High (pH 8-9.5) 0.73 3.19 -3.4 2 3 0 38 244.404 3 ↓
Lo Low (pH 4.5-6) 0.73 4.1 -133.24 4 3 2 41 246.42 3 ↓

Analogs

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Popular Name: (2R)-2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (2R)-2-[(2R,6R)-2,6-dimethylthio…

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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) 0.73 2.8 -51.3 3 3 1 40 245.412 3 ↓
Hi High (pH 8-9.5) 0.73 3.18 -3.3 2 3 0 38 244.404 3 ↓
Lo Low (pH 4.5-6) 0.73 4.1 -132.09 4 3 2 41 246.42 3 ↓

Analogs

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Popular Name: (3R)-3-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-carbaldehyde (3R)-3-[[(2S,6R)-2,6-dimethylthi…

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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) 1.46 4.64 -8.49 0 3 0 30 243.372 3 ↓
Mid Mid (pH 6-8) 1.46 6.02 -48.13 1 3 1 31 244.38 3 ↓

Analogs

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Popular Name: (3R)-3-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-carbaldehyde (3R)-3-[[(2S,6S)-2,6-dimethylthi…

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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) 1.46 5.12 -7.77 0 3 0 30 243.372 3 ↓
Mid Mid (pH 6-8) 1.46 6 -46.53 1 3 1 31 244.38 3 ↓

Analogs

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Popular Name: (3R)-3-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-carbaldehyde (3R)-3-[[(2R,6R)-2,6-dimethylthi…

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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) 1.46 5.1 -8.1 0 3 0 30 243.372 3 ↓
Mid Mid (pH 6-8) 1.46 6.07 -46.77 1 3 1 31 244.38 3 ↓

Analogs

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

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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) 0.45 3.01 -43.15 3 3 1 40 245.412 3 ↓
Lo Low (pH 4.5-6) 0.45 4.57 -115.06 4 3 2 41 246.42 3 ↓

Analogs

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

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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) 0.45 3.5 -44.04 3 3 1 40 245.412 3 ↓
Lo Low (pH 4.5-6) 0.45 4.63 -113.72 4 3 2 41 246.42 3 ↓

Analogs

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Popular Name: [(3R)-3-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanamine [(3R)-3-[[(2R,6R)-2,6-dimethylth…

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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) 0.45 3.38 -44.16 3 3 1 40 245.412 3 ↓
Lo Low (pH 4.5-6) 0.45 4.58 -113.57 4 3 2 41 246.42 3 ↓

Analogs

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Popular Name: [(3S)-3-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanol [(3S)-3-[[(2S,6R)-2,6-dimethylth…

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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) 1.01 3.78 -42.5 2 3 1 34 246.396 3 ↓
Mid Mid (pH 6-8) 1.01 2.21 -5.49 1 3 0 33 245.388 3 ↓

Analogs

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Popular Name: [(3S)-3-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanol [(3S)-3-[[(2S,6S)-2,6-dimethylth…

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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) 1.01 3.83 -41.75 2 3 1 34 246.396 3 ↓
Mid Mid (pH 6-8) 1.01 2.67 -5.34 1 3 0 33 245.388 3 ↓

Analogs

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Popular Name: [(3S)-3-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-3-yl]methanol [(3S)-3-[[(2R,6R)-2,6-dimethylth…

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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) 1.01 3.79 -41.47 2 3 1 34 246.396 3 ↓
Mid Mid (pH 6-8) 1.01 2.58 -5.33 1 3 0 33 245.388 3 ↓

Parameters Provided:

ring.id = 445229
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 445229 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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