UCSF
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Analogs

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Popular Name: 1-[4-[[(5R)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-3-methoxy-phenyl]ethanone 1-[4-[[(5R)-1-azabicyclo[3.2.1]o…

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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) 2.10 6.83 -46.96 1 4 1 40 276.356 4 ↓
Mid Mid (pH 6-8) 2.10 4.22 -10.36 0 4 0 39 275.348 4 ↓

Analogs

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Popular Name: 1-[4-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-3-methoxy-phenyl]ethanone 1-[4-[[(5S)-1-azabicyclo[3.2.1]o…

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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) 2.10 6.83 -46.95 1 4 1 40 276.356 4 ↓
Mid Mid (pH 6-8) 2.10 4.2 -10.33 0 4 0 39 275.348 4 ↓

Analogs

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Popular Name: 2-[[4-[[(5R)-1-azabicyclo[3.2.1]octan-5-yl]oxy]phenyl]methylamino]-2-methyl-propane-1,3-diol 2-[[4-[[(5R)-1-azabicyclo[3.2.1]…

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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) 1.34 1.87 -82.3 5 5 2 71 322.449 7 ↓
Hi High (pH 8-9.5) 1.34 -0.82 -39.12 4 5 1 70 321.441 7 ↓

Analogs

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Popular Name: 2-[[4-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]phenyl]methylamino]-2-methyl-propane-1,3-diol 2-[[4-[[(5S)-1-azabicyclo[3.2.1]…

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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) 1.34 1.86 -82.5 5 5 2 71 322.449 7 ↓
Hi High (pH 8-9.5) 1.34 -0.82 -38.87 4 5 1 70 321.441 7 ↓

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) 2.82 8.82 -40.54 1 4 1 40 290.383 6 ↓
Hi High (pH 8-9.5) 2.82 6.11 -6.44 0 4 0 39 289.375 6 ↓

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) 2.82 8.81 -41.04 1 4 1 40 290.383 6 ↓
Hi High (pH 8-9.5) 2.82 6.11 -6.36 0 4 0 39 289.375 6 ↓

Analogs

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Popular Name: (5R)-5-(4-allyl-2-methoxy-phenoxy)-1-azabicyclo[3.2.1]octane (5R)-5-(4-allyl-2-methoxy-phenox…

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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) 3.03 8.4 -38.66 1 3 1 23 274.384 5 ↓
Hi High (pH 8-9.5) 3.03 5.71 -5.7 0 3 0 22 273.376 5 ↓

Analogs

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Popular Name: (5S)-5-(4-allyl-2-methoxy-phenoxy)-1-azabicyclo[3.2.1]octane (5S)-5-(4-allyl-2-methoxy-phenox…

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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) 3.03 8.39 -38.65 1 3 1 23 274.384 5 ↓
Hi High (pH 8-9.5) 3.03 5.7 -5.68 0 3 0 22 273.376 5 ↓

Analogs

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Popular Name: (5R)-5-(2-isopropoxyphenoxy)-1-azabicyclo[3.2.1]octane (5R)-5-(2-isopropoxyphenoxy)-1-a…

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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) 2.97 7.98 -38.3 1 3 1 23 262.373 4 ↓
Hi High (pH 8-9.5) 2.97 5.29 -5.92 0 3 0 22 261.365 4 ↓

Analogs

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Popular Name: (5S)-5-(2-isopropoxyphenoxy)-1-azabicyclo[3.2.1]octane (5S)-5-(2-isopropoxyphenoxy)-1-a…

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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) 2.97 7.97 -38.23 1 3 1 23 262.373 4 ↓
Hi High (pH 8-9.5) 2.97 5.28 -5.91 0 3 0 22 261.365 4 ↓

Analogs

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Popular Name: (5R)-5-(3-isopropylphenoxy)-1-azabicyclo[3.2.1]octane (5R)-5-(3-isopropylphenoxy)-1-az…

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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) 4.11 8.42 -37.2 1 2 1 14 246.374 3 ↓
Hi High (pH 8-9.5) 4.11 5.73 -3.2 0 2 0 12 245.366 3 ↓

Analogs

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Popular Name: (5S)-5-(3-isopropylphenoxy)-1-azabicyclo[3.2.1]octane (5S)-5-(3-isopropylphenoxy)-1-az…

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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) 4.11 8.42 -37.41 1 2 1 14 246.374 3 ↓
Hi High (pH 8-9.5) 4.11 5.73 -3.19 0 2 0 12 245.366 3 ↓

Parameters Provided:

ring.id = 521209
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 = 521209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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