UCSF
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Analogs

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Popular Name: methyl methyl

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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) 0.50 3.13 -15.44 2 8 0 107 353.334 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.50 2.97 -15.63 2 8 0 107 353.334 3 ↓

Analogs

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Popular Name: (9S)-9-(2,3-dimethoxyphenyl)-1-ethyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (9S)-9-(2,3-dimethoxyphenyl)-1-e…

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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) 2.21 6.14 -12.65 1 7 0 77 382.416 4 ↓

Analogs

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Popular Name: (9R)-9-(2,3-dimethoxyphenyl)-1-ethyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (9R)-9-(2,3-dimethoxyphenyl)-1-e…

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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) 2.21 6.47 -12.84 1 7 0 77 382.416 4 ↓

Analogs

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Popular Name: (9S)-9-(8-hydroxy-2-quinolyl)-1-methyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (9S)-9-(8-hydroxy-2-quinolyl)-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) 1.82 3.5 -14.91 2 7 0 92 375.384 1 ↓
Hi High (pH 8-9.5) 1.82 4.26 -56.58 1 7 -1 95 374.376 1 ↓

Analogs

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Popular Name: (9R)-9-(8-hydroxy-2-quinolyl)-1-methyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (9R)-9-(8-hydroxy-2-quinolyl)-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) 1.82 3.67 -16.08 2 7 0 92 375.384 1 ↓
Hi High (pH 8-9.5) 1.82 4.44 -56.57 1 7 -1 95 374.376 1 ↓

Analogs

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Popular Name: (9R)-9-(5-chloro-3-ethyl-1-methyl-pyrazol-4-yl)-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7- (9R)-9-(5-chloro-3-ethyl-1-methy…

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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 3.02 -14.44 2 7 0 85 360.801 2 ↓

Analogs

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Popular Name: (9S)-9-(5-chloro-3-ethyl-1-methyl-pyrazol-4-yl)-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7- (9S)-9-(5-chloro-3-ethyl-1-methy…

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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 3.4 -11.3 2 7 0 85 360.801 2 ↓

Analogs

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Popular Name: (9R)-9-(2,1,3-benzoxadiazol-5-yl)-1-ethyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (9R)-9-(2,1,3-benzoxadiazol-5-yl…

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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) 2.32 4.99 -17.99 1 8 0 98 364.361 2 ↓

Analogs

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Popular Name: (9S)-9-(2,1,3-benzoxadiazol-5-yl)-1-ethyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (9S)-9-(2,1,3-benzoxadiazol-5-yl…

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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) 2.32 5.32 -18.84 1 8 0 98 364.361 2 ↓

Analogs

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Popular Name: (9R)-9-(1H-indol-4-yl)-1-methyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (9R)-9-(1H-indol-4-yl)-1-methyl-…

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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) 2.19 5.94 -11.79 2 6 0 74 347.374 1 ↓

Analogs

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Popular Name: (9S)-9-(1H-indol-4-yl)-1-methyl-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (9S)-9-(1H-indol-4-yl)-1-methyl-…

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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) 2.19 6.15 -14.33 2 6 0 74 347.374 1 ↓

Parameters Provided:

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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 = 397771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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