UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41669614
41669614
41669662
41669662
41669668
41669668

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Popular Name: 9-isobutyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-isobutyl-3-phenyl-8,10-dihydro…

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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) 4.28 8.3 -9.75 0 4 0 43 335.403 3 ↓

Analogs

12442562
12442562
12442677
12442677
12322628
12322628

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Popular Name: 3-(2-methoxyphenyl)-9-(3-methoxypropyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(2-methoxyphenyl)-9-(3-methoxy…

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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) 3.64 6.34 -13.91 0 6 0 61 395.455 6 ↓
Mid Mid (pH 6-8) 3.64 9.19 -54.05 1 6 1 62 396.463 6 ↓

Analogs

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Popular Name: 9-isopropyl-3-(2-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-isopropyl-3-(2-methoxyphenyl)-…

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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) 4.97 7.07 -8.98 0 5 0 52 419.399 4 ↓
Mid Mid (pH 6-8) 4.97 10.06 -44.07 1 5 1 53 420.407 4 ↓

Analogs

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Popular Name: 9-isobutyl-3-phenyl-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-isobutyl-3-phenyl-2-(trifluoro…

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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) 5.41 9.15 -6.44 0 4 0 43 403.4 4 ↓
Mid Mid (pH 6-8) 5.41 11.66 -44.98 1 4 1 44 404.408 4 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-9-isobutyl-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-9-isobutyl-2-…

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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) 5.18 9.45 -8.89 0 4 0 43 383.875 3 ↓
Mid Mid (pH 6-8) 5.18 11.92 -49.6 1 4 1 44 384.883 3 ↓

Analogs

13726888
13726888
13687973
13687973

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Popular Name: 3-(4-chlorophenyl)-9-isopropyl-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-9-isopropyl-2…

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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) 5.64 8.26 -5.69 0 4 0 43 423.818 3 ↓
Mid Mid (pH 6-8) 5.64 11.24 -43.1 1 4 1 44 424.826 3 ↓

Analogs

13687973
13687973
13691810
13691810

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Popular Name: 3-(4-chlorophenyl)-9-isobutyl-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-9-isobutyl-2-…

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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) 6.09 9.67 -5.6 0 4 0 43 437.845 4 ↓
Mid Mid (pH 6-8) 6.09 12.18 -45.44 1 4 1 44 438.853 4 ↓

Analogs

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Popular Name: 9-isobutyl-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-isobutyl-3-(4-methoxyphenyl)-2…

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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) 5.47 8.45 -7.18 0 5 0 52 433.426 5 ↓
Mid Mid (pH 6-8) 5.47 10.98 -47.11 1 5 1 53 434.434 5 ↓

Analogs

13685741
13685741
13693395
13693395
13691810
13691810

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Popular Name: 3-(3,4-dimethoxyphenyl)-9-(2-methoxyethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxa 3-(3,4-dimethoxyphenyl)-9-(2-met…

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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) 3.92 5.74 -11.66 0 7 0 70 465.424 7 ↓
Lo Low (pH 4.5-6) 3.92 8.59 -49.92 1 7 1 72 466.432 7 ↓

Analogs

13733891
13733891
13726888
13726888

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Popular Name: 3-(3,4-dimethoxyphenyl)-9-isopropyl-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-o 3-(3,4-dimethoxyphenyl)-9-isopro…

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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) 4.61 6.95 -9.47 0 6 0 61 449.425 5 ↓
Mid Mid (pH 6-8) 4.61 9.93 -46.95 1 6 1 62 450.433 5 ↓

Analogs

13689133
13689133
13690237
13690237
13733891
13733891

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Popular Name: 3-(3,4-dimethoxyphenyl)-9-(3-methoxypropyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzox 3-(3,4-dimethoxyphenyl)-9-(3-met…

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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) 4.19 6.4 -11.22 0 7 0 70 479.451 8 ↓
Lo Low (pH 4.5-6) 4.19 9.25 -53.16 1 7 1 72 480.459 8 ↓

Analogs

13733891
13733891
13689133
13689133

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-9-isobutyl-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-on 3-(3,4-dimethoxyphenyl)-9-isobut…

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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) 5.06 8.36 -9.4 0 6 0 61 463.452 6 ↓
Mid Mid (pH 6-8) 5.06 10.88 -49.97 1 6 1 62 464.46 6 ↓

Analogs

13726374
13726374
13688574
13688574

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Popular Name: 3-(4-bromophenyl)-9-(2-methoxyethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-(2-methoxyet…

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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) 3.95 6.28 -11.59 0 5 0 52 416.271 4 ↓
Lo Low (pH 4.5-6) 3.95 9.14 -50.73 1 5 1 53 417.279 4 ↓

Analogs

13691452
13691452
9576405
9576405
13734039
13734039

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Popular Name: 3-(4-bromophenyl)-9-isopropyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-isopropyl-8,…

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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) 4.64 7.51 -9.34 0 4 0 43 400.272 2 ↓
Mid Mid (pH 6-8) 4.64 10.5 -47.82 1 4 1 44 401.28 2 ↓

Analogs

13685649
13685649
12442675
12442675

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Popular Name: 3-(4-bromophenyl)-9-(3-methoxypropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-(3-methoxypr…

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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) 4.22 6.96 -11.32 0 5 0 52 430.298 5 ↓
Mid Mid (pH 6-8) 4.22 9.82 -54.41 1 5 1 53 431.306 5 ↓

Analogs

13683496
13683496
12391506
12391506
13691501
13691501

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Popular Name: 3-(4-bromophenyl)-9-isobutyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-isobutyl-8,1…

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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) 5.09 8.92 -9.25 0 4 0 43 414.299 3 ↓
Mid Mid (pH 6-8) 5.09 11.42 -50.45 1 4 1 44 415.307 3 ↓

Analogs

12442493
12442493
12408726
12408726
12391127
12391127

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Popular Name: 3-(4-bromophenyl)-9-(2-methoxyethyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-(2-methoxyet…

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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) 4.17 6.89 -11.06 0 5 0 52 430.298 4 ↓
Lo Low (pH 4.5-6) 4.17 9.75 -49.8 1 5 1 53 431.306 4 ↓

Parameters Provided:

ring.id = 225983
filter.purchasability = annotated
page.format = targets
page.num = 1
rolex-org.lang = zh-hant

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 = 225983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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