UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl 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) 3.73 8.62 -24.07 0 6 0 76 390.505 5 ↓

Analogs

20900819
20900819

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Popular Name: 5-(3,4-dimethylphenyl)-4-methyl-3-[(2R)-2-methyl-1-piperidyl]isothiazole 5-(3,4-dimethylphenyl)-4-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) 3.96 7.84 -19.1 0 4 0 50 332.469 2 ↓

Analogs

20900818
20900818

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Popular Name: 5-(3,4-dimethylphenyl)-4-methyl-3-[(2S)-2-methyl-1-piperidyl]isothiazole 5-(3,4-dimethylphenyl)-4-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) 3.96 8 -19.75 0 4 0 50 332.469 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dimethylphenyl)-4-methyl-3-(4-methyl-1-piperidyl)isothiazole 5-(3,4-dimethylphenyl)-4-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) 3.87 7.6 -20.34 0 4 0 50 332.469 2 ↓

Analogs

20900832
20900832
20900835
20900835

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Popular Name: 5-(3,4-dimethylphenyl)-3-[(3R,5R)-3,5-dimethyl-1-piperidyl]-4-methyl-isothiazole 5-(3,4-dimethylphenyl)-3-[(3R,5R…

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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) 4.34 8.49 -18.49 0 4 0 50 346.496 2 ↓

Analogs

20900835
20900835
20900830
20900830

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Popular Name: 5-(3,4-dimethylphenyl)-3-[(3S,5R)-3,5-dimethyl-1-piperidyl]-4-methyl-isothiazole 5-(3,4-dimethylphenyl)-3-[(3S,5R…

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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) 4.34 8.3 -18.23 0 4 0 50 346.496 2 ↓

Analogs

20900830
20900830

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Popular Name: 5-(3,4-dimethylphenyl)-3-[(3S,5S)-3,5-dimethyl-1-piperidyl]-4-methyl-isothiazole 5-(3,4-dimethylphenyl)-3-[(3S,5S…

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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) 4.34 8.31 -20.66 0 4 0 50 346.496 2 ↓

Analogs

20900838
20900838

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Popular Name: ethyl 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) 3.73 8.53 -17.5 0 6 0 76 390.505 5 ↓

Analogs

20900837
20900837

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Popular Name: ethyl 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) 3.73 8.59 -17.04 0 6 0 76 390.505 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 3.58 7.76 -21.56 0 6 0 76 396.896 5 ↓

Analogs

20901173
20901173
20864385
20864385

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Popular Name: 3-[(3R,5R)-3,5-dimethyl-1-piperidyl]-4-methyl-5-phenyl-isothiazole 3-[(3R,5R)-3,5-dimethyl-1-piperi…

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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) 3.52 7.04 -17.24 0 4 0 50 318.442 2 ↓

Parameters Provided:

ring.id = 82648
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 = 82648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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