UCSF
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Analogs

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Popular Name: 3-[2-(4-fluorophenyl)ethyl]-7-isopropylidene-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one 3-[2-(4-fluorophenyl)ethyl]-7-is…

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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) 4.42 8.81 -9.8 0 4 0 43 367.42 3 ↓
Lo Low (pH 4.5-6) 4.42 11.69 -56.49 1 4 1 44 368.428 3 ↓

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-isopropylidene-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-o 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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) 3.90 7.95 -12.91 0 6 0 61 409.482 5 ↓
Mid Mid (pH 6-8) 3.90 10.83 -58.32 1 6 1 62 410.49 5 ↓

Analogs

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Popular Name: 7-isopropylidene-3-[2-(4-methoxyphenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one 7-isopropylidene-3-[2-(4-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) 4.31 8.06 -9.98 0 5 0 52 379.456 4 ↓
Mid Mid (pH 6-8) 4.31 10.93 -53.93 1 5 1 53 380.464 4 ↓

Analogs

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Popular Name: 3-[2-(4-chlorophenyl)ethyl]-7-isopropylidene-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one 3-[2-(4-chlorophenyl)ethyl]-7-is…

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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) 4.93 9.28 -9.11 0 4 0 43 383.875 3 ↓
Lo Low (pH 4.5-6) 4.93 12.15 -55.22 1 4 1 44 384.883 3 ↓

Analogs

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Popular Name: 3-[2-(2,4-dichlorophenyl)ethyl]-7-isopropylidene-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-on 3-[2-(2,4-dichlorophenyl)ethyl]-…

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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) 5.54 9.68 -9.48 0 4 0 43 418.32 3 ↓
Lo Low (pH 4.5-6) 5.54 12.54 -52.96 1 4 1 44 419.328 3 ↓

Analogs

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Popular Name: 3-[2-(2-chlorophenyl)ethyl]-7-isopropylidene-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one 3-[2-(2-chlorophenyl)ethyl]-7-is…

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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) 4.89 9.17 -9.1 0 4 0 43 383.875 3 ↓
Lo Low (pH 4.5-6) 4.89 12.05 -48.8 1 4 1 44 384.883 3 ↓

Analogs

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Popular Name: 7-isopropylidene-3-[2-(2-methoxyphenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one 7-isopropylidene-3-[2-(2-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) 4.26 8.12 -9.67 0 5 0 52 379.456 4 ↓
Mid Mid (pH 6-8) 4.26 10.99 -48.08 1 5 1 53 380.464 4 ↓

Parameters Provided:

ring.id = 550550
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 = 550550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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