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Popular Name: (3R)-3-(4-isopropylphenyl)-1,4-thiazinane (3R)-3-(4-isopropylphenyl)-1,4-t…

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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 3.16 -10.08 1 3 0 46 253.367 2 ↓
Mid Mid (pH 6-8) 2.45 4.29 -57.5 2 3 1 51 254.375 2 ↓

Analogs

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Popular Name: (3S)-3-(4-isopropylphenyl)-1,4-thiazinane (3S)-3-(4-isopropylphenyl)-1,4-t…

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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 3.06 -11.28 1 3 0 46 253.367 2 ↓
Mid Mid (pH 6-8) 2.45 4.29 -57.54 2 3 1 51 254.375 2 ↓

Analogs

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Popular Name: (3R)-3-(4-propylphenyl)-1,4-thiazinane (3R)-3-(4-propylphenyl)-1,4-thia…

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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) 2.25 3.45 -10.09 1 3 0 46 253.367 3 ↓
Mid Mid (pH 6-8) 2.25 4.58 -57.55 2 3 1 51 254.375 3 ↓

Analogs

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Popular Name: (3S)-3-(4-propylphenyl)-1,4-thiazinane (3S)-3-(4-propylphenyl)-1,4-thia…

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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) 2.25 3.35 -11.38 1 3 0 46 253.367 3 ↓
Mid Mid (pH 6-8) 2.25 4.58 -57.61 2 3 1 51 254.375 3 ↓

Analogs

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Popular Name: (3R)-3-(2,4,6-trimethylphenyl)-1,4-thiazinane (3R)-3-(2,4,6-trimethylphenyl)-1…

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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) 2.14 3.73 -10.48 1 3 0 46 253.367 1 ↓
Mid Mid (pH 6-8) 2.14 4.23 -54 2 3 1 51 254.375 1 ↓

Analogs

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Popular Name: (3S)-3-(2,4,6-trimethylphenyl)-1,4-thiazinane (3S)-3-(2,4,6-trimethylphenyl)-1…

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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) 2.14 2.98 -11.5 1 3 0 46 253.367 1 ↓
Mid Mid (pH 6-8) 2.14 4.25 -54.03 2 3 1 51 254.375 1 ↓

Analogs

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Popular Name: (3R)-3-(2-methoxy-5-methyl-phenyl)-1,4-thiazinane (3R)-3-(2-methoxy-5-methyl-pheny…

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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) 1.38 1.36 -12.13 1 4 0 55 255.339 2 ↓
Mid Mid (pH 6-8) 1.38 2.46 -57.51 2 4 1 60 256.347 2 ↓

Analogs

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Popular Name: (3S)-3-(2-methoxy-5-methyl-phenyl)-1,4-thiazinane (3S)-3-(2-methoxy-5-methyl-pheny…

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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) 1.38 1.27 -13.2 1 4 0 55 255.339 2 ↓
Mid Mid (pH 6-8) 1.38 2.44 -57.37 2 4 1 60 256.347 2 ↓

Analogs

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Popular Name: (3R)-3-(4-ethoxyphenyl)-1,4-thiazinane (3R)-3-(4-ethoxyphenyl)-1,4-thia…

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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) 1.37 1.45 -11.7 1 4 0 55 255.339 3 ↓
Mid Mid (pH 6-8) 1.37 2.57 -59.99 2 4 1 60 256.347 3 ↓

Analogs

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Popular Name: (3S)-3-(4-ethoxyphenyl)-1,4-thiazinane (3S)-3-(4-ethoxyphenyl)-1,4-thia…

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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) 1.37 1.35 -12.97 1 4 0 55 255.339 3 ↓
Mid Mid (pH 6-8) 1.37 2.58 -60.06 2 4 1 60 256.347 3 ↓

Analogs

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Popular Name: (3R)-3-(3-fluoro-4-methoxy-phenyl)-1,4-thiazinane (3R)-3-(3-fluoro-4-methoxy-pheny…

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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) 1.09 0.61 -13.86 1 4 0 55 259.302 2 ↓
Mid Mid (pH 6-8) 1.09 1.73 -63.23 2 4 1 60 260.31 2 ↓

Analogs

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Popular Name: (3S)-3-(3-fluoro-4-methoxy-phenyl)-1,4-thiazinane (3S)-3-(3-fluoro-4-methoxy-pheny…

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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) 1.09 0.51 -14.91 1 4 0 55 259.302 2 ↓
Mid Mid (pH 6-8) 1.09 1.74 -63.25 2 4 1 60 260.31 2 ↓

Analogs

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Popular Name: (3R)-3-(4-tert-butylphenyl)-1,4-thiazinane (3R)-3-(4-tert-butylphenyl)-1,4-…

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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) 2.65 3.55 -10.06 1 3 0 46 267.394 2 ↓
Mid Mid (pH 6-8) 2.65 4.68 -57.55 2 3 1 51 268.402 2 ↓

Analogs

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Popular Name: (3S)-3-(4-tert-butylphenyl)-1,4-thiazinane (3S)-3-(4-tert-butylphenyl)-1,4-…

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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) 2.65 3.45 -11.31 1 3 0 46 267.394 2 ↓
Mid Mid (pH 6-8) 2.65 4.68 -57.63 2 3 1 51 268.402 2 ↓

Analogs

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Popular Name: (3R)-3-(4-isobutylphenyl)-1,4-thiazinane (3R)-3-(4-isobutylphenyl)-1,4-th…

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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 3.91 -9.97 1 3 0 46 267.394 3 ↓
Mid Mid (pH 6-8) 2.24 5.04 -57.47 2 3 1 51 268.402 3 ↓

Analogs

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Popular Name: (3S)-3-(4-isobutylphenyl)-1,4-thiazinane (3S)-3-(4-isobutylphenyl)-1,4-th…

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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 3.81 -11.19 1 3 0 46 267.394 3 ↓
Mid Mid (pH 6-8) 2.24 5.04 -57.45 2 3 1 51 268.402 3 ↓

Analogs

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Popular Name: (3R)-3-(4-propoxyphenyl)-1,4-thiazinane (3R)-3-(4-propoxyphenyl)-1,4-thi…

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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) 1.88 2.25 -11.45 1 4 0 55 269.366 4 ↓
Mid Mid (pH 6-8) 1.88 3.37 -59.93 2 4 1 60 270.374 4 ↓

Analogs

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Popular Name: (3S)-3-(4-propoxyphenyl)-1,4-thiazinane (3S)-3-(4-propoxyphenyl)-1,4-thi…

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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) 1.88 2.15 -12.81 1 4 0 55 269.366 4 ↓
Mid Mid (pH 6-8) 1.88 3.37 -59.94 2 4 1 60 270.374 4 ↓

Analogs

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Popular Name: (3R)-3-(4-isopropoxyphenyl)-1,4-thiazinane (3R)-3-(4-isopropoxyphenyl)-1,4-…

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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) 1.74 2.09 -11.58 1 4 0 55 269.366 3 ↓
Mid Mid (pH 6-8) 1.74 3.2 -60.92 2 4 1 60 270.374 3 ↓

Analogs

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Popular Name: (3S)-3-(4-isopropoxyphenyl)-1,4-thiazinane (3S)-3-(4-isopropoxyphenyl)-1,4-…

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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) 1.74 1.98 -12.89 1 4 0 55 269.366 3 ↓
Mid Mid (pH 6-8) 1.74 3.21 -60.82 2 4 1 60 270.374 3 ↓

Parameters Provided:

ring.id = 34476
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 = 34476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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