UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1846468
1846468

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Popular Name: sal- sal-

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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) 2.91 4.19 -18.63 0 6 0 78 312.277 5 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-3-(4-tert-butylcyclohexoxy)-isobenzofuran-1-one 3-(4-chlorophenyl)-3-(4-tert-but…

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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) 6.86 3.01 -9.02 0 3 0 35 398.93 4 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-3-(4-tert-butylcyclohexoxy)-isobenzofuran-1-one 3-(4-chlorophenyl)-3-(4-tert-but…

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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) 6.86 14.34 -8.86 0 3 0 36 398.93 4 ↓

Analogs

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Popular Name: (1S)-1-hydroxy-3-oxo-1H-isobenzofuran-4-carboxylic (1S)-1-hydroxy-3-oxo-1H-isobenzo…

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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) 0.42 3.25 -61.58 1 5 -1 87 193.134 1 ↓

Analogs

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Popular Name: (1R)-1-hydroxy-3-oxo-1H-isobenzofuran-4-carboxylic (1R)-1-hydroxy-3-oxo-1H-isobenzo…

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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) 0.42 3.25 -61.58 1 5 -1 87 193.134 1 ↓

Analogs

8980316
8980316

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Popular Name: 3-[2-(5-methyl-2-furyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one 3-[2-(5-methyl-2-furyl)-2-oxo-et…

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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) 2.44 2.85 -14.78 0 4 0 56 256.257 3 ↓

Analogs

8980315
8980315

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Popular Name: 3-[2-(5-methyl-2-furyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one 3-[2-(5-methyl-2-furyl)-2-oxo-et…

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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) 2.44 2.9 -15.52 0 4 0 56 256.257 3 ↓

Analogs

8980321
8980321
34612071
34612071
34612073
34612073
2197727
2197727
2197729
2197729

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Popular Name: 3-[2-(2,5-dimethylphenyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one 3-[2-(2,5-dimethylphenyl)-2-oxo-…

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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) 3.78 2.87 -15.76 0 3 0 43 280.323 3 ↓

Analogs

34612071
34612071
34612073
34612073
8980320
8980320
2197727
2197727

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Popular Name: 3-[2-(2,5-dimethylphenyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one 3-[2-(2,5-dimethylphenyl)-2-oxo-…

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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) 3.78 2.91 -15.54 0 3 0 43 280.323 3 ↓

Analogs

44827130
44827130
2330290
2330290
2330293
2330293

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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) 3.44 8.21 -16.73 1 6 0 82 359.403 6 ↓

Analogs

44827127
44827127
2330290
2330290

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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) 3.44 8.2 -15.17 1 6 0 82 359.403 6 ↓

Analogs

44827135
44827135
4384832
4384832
4384833
4384833

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Popular Name: O4-ethyl O4-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) 3.38 8.29 -15.44 1 7 0 91 375.402 7 ↓

Analogs

44827133
44827133
4384832
4384832

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Popular Name: O4-ethyl O4-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) 3.38 8.26 -13.92 1 7 0 91 375.402 7 ↓

Analogs

44827141
44827141
44827148
44827148
44827151
44827151

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Popular Name: O4-butyl O4-butyl

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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) 4.44 9.87 -15.03 1 7 0 91 403.456 9 ↓

Analogs

44827148
44827148
44827151
44827151
44827138
44827138

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Popular Name: O4-butyl O4-butyl

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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) 4.44 9.84 -13.61 1 7 0 91 403.456 9 ↓

Analogs

44827151
44827151
44827160
44827160
44827163
44827163
44827138
44827138
44827141
44827141

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Popular Name: O4-butyl O4-butyl

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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) 4.82 10.79 -14.76 1 7 0 91 417.483 10 ↓

Analogs

44827160
44827160
44827163
44827163
44827138
44827138
44827141
44827141

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Popular Name: O4-butyl O4-butyl

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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) 4.82 10.77 -13.29 1 7 0 91 417.483 10 ↓

Analogs

44827157
44827157
4384832
4384832
4384833
4384833

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Popular Name: O2-tert-butyl O2-tert-butyl

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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) 4.56 10.34 -14.74 1 7 0 91 417.483 8 ↓

Analogs

4384832
4384832
4384833
4384833

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Popular Name: O2-tert-butyl O2-tert-butyl

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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) 4.56 10.3 -13.16 1 7 0 91 417.483 8 ↓

Analogs

44827163
44827163
44827148
44827148
44827151
44827151

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Popular Name: O4-butyl O4-butyl

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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) 5.63 11.91 -14.32 1 7 0 91 445.537 10 ↓

Analogs

44827148
44827148
44827151
44827151

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Popular Name: O4-butyl O4-butyl

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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) 5.63 11.88 -12.83 1 7 0 91 445.537 10 ↓

Analogs

44827169
44827169

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Popular Name: O2-allyl O2-allyl

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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) 5.08 11.37 -14.53 1 7 0 91 429.494 11 ↓

Analogs

44827166
44827166

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Popular Name: O2-allyl O2-allyl

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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) 5.08 11.34 -13.12 1 7 0 91 429.494 11 ↓

Analogs

44827176
44827176
44827179
44827179
44827182
44827182
44827185
44827185
44827188
44827188

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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) 4.58 10.22 -14.08 1 5 0 65 371.458 5 ↓

Analogs

44827179
44827179
44827182
44827182
44827185
44827185
44827188
44827188
44827191
44827191

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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) 4.58 10.21 -12.4 1 5 0 65 371.458 5 ↓

Analogs

44827182
44827182
44827185
44827185
44827188
44827188
44827191
44827191
44827194
44827194

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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) 4.58 10.22 -14.02 1 5 0 65 371.458 5 ↓

Analogs

44827185
44827185
44827188
44827188
44827191
44827191
44827194
44827194
44827172
44827172

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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) 4.58 10.21 -12.39 1 5 0 65 371.458 5 ↓

Analogs

44827188
44827188
44827191
44827191
44827194
44827194
44827172
44827172
44827176
44827176

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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) 5.91 11.65 -13.74 1 5 0 65 413.539 6 ↓

Analogs

44827191
44827191
44827194
44827194
44827172
44827172
44827176
44827176

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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) 5.91 11.63 -12.09 1 5 0 65 413.539 6 ↓

Analogs

44827194
44827194
44827172
44827172
44827176
44827176

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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) 5.91 11.65 -13.72 1 5 0 65 413.539 6 ↓

Analogs

44827172
44827172
44827176
44827176

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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) 5.91 11.63 -12.1 1 5 0 65 413.539 6 ↓

Analogs

44827200
44827200

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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) 4.84 10.54 -18.04 2 7 0 94 450.516 7 ↓

Analogs

44827197
44827197

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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) 4.84 10.52 -16.83 2 7 0 94 450.516 7 ↓

Analogs

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Popular Name: (2R)-3,3,3-trifluoro-2-hydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-isobenzofuran- (2R)-3,3,3-trifluoro-2-hydroxy-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) 3.38 8.09 -14.06 2 6 0 85 435.398 7 ↓

Analogs

28526448
28526448

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Popular Name: (2S)-3,3,3-trifluoro-2-hydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-isobenzofuran- (2S)-3,3,3-trifluoro-2-hydroxy-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) 3.38 7.69 -13.26 2 6 0 85 435.398 7 ↓

Analogs

28526448
28526448

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Popular Name: (2R)-3,3,3-trifluoro-2-[[1-(5-fluoro-2-methoxy-phenyl)cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-isob (2R)-3,3,3-trifluoro-2-[[1-(5-fl…

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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 7.65 -14.97 2 6 0 85 453.388 7 ↓

Analogs

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Popular Name: (2S)-3,3,3-trifluoro-2-[[1-(5-fluoro-2-methoxy-phenyl)cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-isob (2S)-3,3,3-trifluoro-2-[[1-(5-fl…

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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 7.76 -14.61 2 6 0 85 453.388 7 ↓

Analogs

28526448
28526448

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Popular Name: (2R)-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluoromethyl)penta (2R)-2-hydroxy-4-(2-methoxypheny…

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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 7.13 -17.01 2 6 0 85 437.414 7 ↓

Analogs

28526448
28526448

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Popular Name: (2S)-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluoromethyl)penta (2S)-2-hydroxy-4-(2-methoxypheny…

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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 7.26 -15.46 2 6 0 85 437.414 7 ↓

Analogs

28526448
28526448

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Popular Name: (2R)-4-(2-ethoxy-5-fluoro-phenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluoromet (2R)-4-(2-ethoxy-5-fluoro-phenyl…

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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) 4.63 8.21 -18.22 2 6 0 85 469.431 8 ↓

Analogs

28526448
28526448

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Popular Name: (2S)-4-(2-ethoxy-5-fluoro-phenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluoromet (2S)-4-(2-ethoxy-5-fluoro-phenyl…

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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) 4.63 8.17 -16.67 2 6 0 85 469.431 8 ↓

Analogs

35497188
35497188
35497190
35497190
35497192
35497192

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Popular Name: N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-2-[(1R)-3-oxo-1H-isobenzofuran-1-yl]-N-[(1S)-tetralin-1-yl]a N-[(2,4-dioxo-1H-pyrimidin-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) 2.07 9.5 -21.02 2 8 0 112 445.475 5 ↓
Hi High (pH 8-9.5) 2.53 7.58 -60.33 1 8 -1 115 444.467 5 ↓

Analogs

35497190
35497190
35497192
35497192
35497186
35497186

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Popular Name: N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-2-[(1R)-3-oxo-1H-isobenzofuran-1-yl]-N-[(1R)-tetralin-1-yl]a N-[(2,4-dioxo-1H-pyrimidin-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) 2.07 9.8 -17.27 2 8 0 112 445.475 5 ↓
Hi High (pH 8-9.5) 2.53 7.88 -53.68 1 8 -1 115 444.467 5 ↓

Analogs

35497192
35497192
35497186
35497186
35497188
35497188

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-2-[(1S)-3-oxo-1H-isobenzofuran-1-yl]-N-[(1S)-tetralin-1-yl]a N-[(2,4-dioxo-1H-pyrimidin-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) 2.07 9.84 -17.78 2 8 0 112 445.475 5 ↓
Hi High (pH 8-9.5) 2.53 7.93 -51.12 1 8 -1 115 444.467 5 ↓

Analogs

35497186
35497186
35497188
35497188
35497190
35497190

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-2-[(1S)-3-oxo-1H-isobenzofuran-1-yl]-N-[(1R)-tetralin-1-yl]a N-[(2,4-dioxo-1H-pyrimidin-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) 2.07 10.07 -18.95 2 8 0 112 445.475 5 ↓
Hi High (pH 8-9.5) 2.53 8.15 -48.71 1 8 -1 115 444.467 5 ↓

Analogs

35497196
35497196

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Popular Name: N-[(2-chloro-4-fluoro-phenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2-[(1R)-3-oxo-1H-isobenzofura N-[(2-chloro-4-fluoro-phenyl)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) 2.89 14.22 -58.1 1 6 1 66 428.871 6 ↓
Mid Mid (pH 6-8) 2.89 12.97 -21.01 0 6 0 64 427.863 6 ↓

Analogs

35497194
35497194

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Popular Name: N-[(2-chloro-4-fluoro-phenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2-[(1S)-3-oxo-1H-isobenzofura N-[(2-chloro-4-fluoro-phenyl)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) 2.89 14.22 -55.38 1 6 1 66 428.871 6 ↓
Mid Mid (pH 6-8) 2.89 13.14 -23.76 0 6 0 64 427.863 6 ↓

Analogs

35497200
35497200
35497202
35497202
35497205
35497205

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Popular Name: N-[[(1R)-cyclohex-3-en-1-yl]methyl]-2-[(1R)-3-oxo-1H-isobenzofuran-1-yl]-N-[(1,3,5-trimethylpyrazol- N-[[(1R)-cyclohex-3-en-1-yl]meth…

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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) 3.18 12.56 -21.95 0 6 0 64 407.514 6 ↓

Analogs

35497202
35497202
35497205
35497205
35497198
35497198

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(1R)-3-oxo-1H-isobenzofuran-1-yl]-N-[(1,3,5-trimethylpyrazol- N-[[(1S)-cyclohex-3-en-1-yl]meth…

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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) 3.18 12.86 -22.73 0 6 0 64 407.514 6 ↓

Analogs

35497205
35497205
35497198
35497198
35497200
35497200

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-cyclohex-3-en-1-yl]methyl]-2-[(1S)-3-oxo-1H-isobenzofuran-1-yl]-N-[(1,3,5-trimethylpyrazol- N-[[(1R)-cyclohex-3-en-1-yl]meth…

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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) 3.18 12.85 -22.18 0 6 0 64 407.514 6 ↓

Parameters Provided:

ring.id = 478
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 = 478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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