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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3S,3aR,6aR)-3-(4-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) 4.49 11.69 -10.54 0 6 0 59 414.461 4 ↓
Ref Reference (pH 7) 4.49 11.64 -11.63 0 6 0 59 414.461 4 ↓

Analogs

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Popular Name: (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3R,3aS,6aR)-5-(3,4-dichlorophen…

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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) 5.27 13.17 -12.66 0 8 0 96 484.295 4 ↓

Analogs

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Popular Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxy-phenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(5-bromo-2-methox…

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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) 5.48 12.07 -7.58 0 6 0 59 513.775 4 ↓
Ref Reference (pH 7) 5.48 13.1 -12.25 0 6 0 59 513.775 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3R,3aR,6aR)-5-(4-chlorophenyl)-…

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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) 5.53 13.2 -10.44 0 5 0 50 432.907 3 ↓
Ref Reference (pH 7) 5.53 13.16 -5.02 0 5 0 50 432.907 3 ↓

Analogs

9232665
9232665

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4,5-dimethoxy-2-nitro-phenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3S,3aR,6aR)-3-(4,5-dimethoxy-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) 3.56 11.53 -9.7 0 10 0 114 475.457 6 ↓
Ref Reference (pH 7) 3.56 12.1 -14.22 0 10 0 114 475.457 6 ↓

Analogs

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Popular Name: (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3S,3aR,6aR)-5-(3,4-dimethylphen…

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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 11.07 -12.49 0 7 0 68 458.514 5 ↓
Ref Reference (pH 7) 4.97 11 -10.26 0 7 0 68 458.514 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4-dimethylaminophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]is (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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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) 4.81 12.56 -11.43 0 6 0 53 447.922 4 ↓
Ref Reference (pH 7) 4.81 12.39 -7.57 0 6 0 53 447.922 4 ↓
Mid Mid (pH 6-8) 4.81 13.14 -24.64 1 6 0 54 448.93 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(o-tolyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3R,3aR,6aR)-5-(o-tolyl)-2-pheny…

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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 12.71 -14.69 0 8 0 78 474.513 6 ↓
Ref Reference (pH 7) 4.26 11.46 -12 0 8 0 78 474.513 6 ↓

Analogs

9216482
9216482

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Popular Name: (3S,3aR,6aR)-3-(3-ethoxy-4-propoxy-phenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4 (3S,3aR,6aR)-3-(3-ethoxy-4-propo…

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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) 4.99 12.75 -15.02 0 8 0 78 502.567 9 ↓

Analogs

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Popular Name: (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4- (3S,3aR,6aR)-5-(4-acetylphenyl)-…

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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) 4.83 13.84 -17.61 0 8 0 85 514.578 9 ↓
Ref Reference (pH 7) 4.83 13.69 -13.69 0 8 0 85 514.578 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(3,4-dichlorophenyl)-2-phenyl-3-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3S,3aR,6aR)-5-(3,4-dichlorophen…

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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) 5.76 13.27 -10.4 0 5 0 50 453.325 3 ↓
Ref Reference (pH 7) 5.76 13.09 -7.4 0 5 0 50 453.325 3 ↓

Analogs

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Popular Name: 4-[(3S,3aR,6aR)-3-(3-bromo-4-methoxy-phenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa 4-[(3S,3aR,6aR)-3-(3-bromo-4-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) 4.58 11.99 -15.93 0 7 0 83 504.34 4 ↓
Ref Reference (pH 7) 4.58 11.81 -12.93 0 7 0 83 504.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-(3-bromo-4-methoxy-phenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(3-bromo-4-methox…

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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) 4.94 11.77 -12.8 0 6 0 59 497.32 4 ↓
Ref Reference (pH 7) 4.94 11.15 -17.62 0 6 0 59 497.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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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 10.73 -12.91 0 7 0 68 464.905 5 ↓
Ref Reference (pH 7) 4.82 10.55 -9.54 0 7 0 68 464.905 5 ↓

Analogs

33732745
33732745
33903926
33903926
33903927
33903927
33919653
33919653
33919654
33919654

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(3-chloro-4-methyl-phenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]is (3S,3aR,6aR)-5-(3-chloro-4-methy…

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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) 5.20 10.95 -12.27 0 7 0 68 478.932 5 ↓
Ref Reference (pH 7) 5.20 10.88 -9.54 0 7 0 68 478.932 5 ↓

Analogs

5066827
5066827
5278575
5278575

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-2-phenyl-3,5-bis(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-2-phenyl-3,5-bis(p-…

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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 12.9 -6.45 0 5 0 50 398.462 3 ↓
Ref Reference (pH 7) 4.93 12.82 -12.11 0 5 0 50 398.462 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(3-ethoxy-4-propoxy-phenyl)-2-phenyl-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3S,3aR,6aR)-3-(3-ethoxy-4-propo…

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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) 5.38 13.97 -10.49 0 7 0 68 486.568 8 ↓
Ref Reference (pH 7) 5.38 14.13 -14.48 0 7 0 68 486.568 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(4-fluorophenyl)-…

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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) 4.15 12.27 -12.17 0 8 0 96 433.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(2-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(2-chlorophenyl)-…

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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) 4.57 12.94 -12.02 0 8 0 96 449.85 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4-butoxy-3-methoxy-phenyl)-5-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3S,3aR,6aR)-3-(4-butoxy-3-metho…

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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) 5.51 14.34 -12.15 0 7 0 68 486.568 8 ↓
Ref Reference (pH 7) 5.51 14.41 -14.62 0 7 0 68 486.568 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4-hydroxy-3-methoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4 (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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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) 4.05 9.1 -9.72 1 7 0 79 450.878 4 ↓
Ref Reference (pH 7) 4.05 9.27 -14.05 1 7 0 79 450.878 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4-butoxy-3-ethoxy-phenyl)-5-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3S,3aR,6aR)-3-(4-butoxy-3-ethox…

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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) 5.89 15.33 -14.42 0 7 0 68 500.595 9 ↓
Ref Reference (pH 7) 5.89 15.26 -12.04 0 7 0 68 500.595 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(3-methoxyphenyl)-5-(m-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3S,3aR,6aR)-3-(3-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) 4.49 11.16 -8.57 0 6 0 59 414.461 4 ↓
Ref Reference (pH 7) 4.49 11.23 -12.84 0 6 0 59 414.461 4 ↓

Analogs

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Popular Name: (3S,3aR,6aR)-3-(3-bromo-4-methoxy-phenyl)-5-(m-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3S,3aR,6aR)-3-(3-bromo-4-methox…

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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) 5.25 11.89 -12.96 0 6 0 59 493.357 4 ↓
Ref Reference (pH 7) 5.25 11.82 -9.12 0 6 0 59 493.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(2-chlorophenyl)-3-(3-ethoxy-4-propoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4- (3R,3aR,6aR)-5-(2-chlorophenyl)-…

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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) 5.56 14.03 -14.88 0 7 0 68 506.986 8 ↓
Ref Reference (pH 7) 5.56 14.32 -11.21 0 7 0 68 506.986 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(2-hydroxy-3-methoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo (3R,3aR,6aR)-5-(3,4-dichlorophen…

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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) 4.86 10 -7.58 1 7 0 79 485.323 4 ↓
Ref Reference (pH 7) 4.86 10.97 -11.6 1 7 0 79 485.323 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxy-phenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(5-bromo-2-methox…

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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) 4.94 11.83 -10.73 0 6 0 59 497.32 4 ↓
Ref Reference (pH 7) 4.94 12.48 -13.71 0 6 0 59 497.32 4 ↓

Analogs

5092015
5092015

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(2,4-dimethylphenyl)-2-phenyl-3-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3R,3aR,6aR)-5-(2,4-dimethylphen…

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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) 5.30 13.87 -12.49 0 5 0 50 412.489 3 ↓
Ref Reference (pH 7) 5.30 14.07 -8.09 0 5 0 50 412.489 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-dimethylaminophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]is (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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) 4.81 12.49 -6.88 0 6 0 53 447.922 4 ↓
Mid Mid (pH 6-8) 4.81 13.24 -33.27 1 6 0 54 448.93 4 ↓
Mid Mid (pH 6-8) 4.81 13.16 -22.29 1 6 0 54 448.93 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-(4-butoxy-3-ethoxy-phenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(4-butoxy-3-ethox…

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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) 5.61 13.89 -17.08 0 7 0 68 504.558 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole (3S,3aR,6aR)-2-(4-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) 4.05 11.58 -8.84 0 9 0 105 445.431 5 ↓

Analogs

9082952
9082952

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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) 5.04 12.72 -16.42 0 7 0 76 480.879 5 ↓

Analogs

18211755
18211755
36083055
36083055
8741564
8741564

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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 13.06 -13.78 0 7 0 76 442.471 6 ↓
Ref Reference (pH 7) 4.58 12.82 -9.15 0 7 0 76 442.471 6 ↓

Analogs

12402529
12402529
12402530
12402530
15320573
15320573
18056122
18056122
36037780
36037780

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Popular Name: (3R,3aR,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3R,3aR,6aR)-5-(3-chlorophenyl)-…

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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) 4.74 11.35 -8.21 0 6 0 59 434.879 4 ↓
Ref Reference (pH 7) 4.74 11.28 -12.66 0 6 0 59 434.879 4 ↓

Analogs

12017313
12017313
13582336
13582336
18031738
18031738
18164949
18164949
2360165
2360165

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Popular Name: (3R,3aR,6aR)-3-(4-methoxyphenyl)-2-phenyl-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3R,3aR,6aR)-3-(4-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) 4.54 11.45 -14.01 0 6 0 59 414.461 4 ↓

Analogs

13582336
13582336
18031738
18031738
18164949
18164949
12017311
12017311

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Popular Name: (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-phenyl-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3S,3aS,6aR)-3-(4-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) 4.54 11.17 -8.94 0 6 0 59 414.461 4 ↓

Analogs

17779424
17779424
18033897
18033897
18096296
18096296

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Popular Name: (3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4 (3R,3aR,6aR)-3-(2,4-dimethoxyphe…

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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) 4.52 10.4 -8.39 0 7 0 68 444.487 5 ↓
Ref Reference (pH 7) 4.52 12.05 -12.14 0 7 0 68 444.487 5 ↓

Analogs

12017485
12017485

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Popular Name: (3R,3aR,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isox (3R,3aR,6aR)-5-(4-chlorophenyl)-…

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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) 4.75 11.78 -10.85 0 7 0 68 464.905 5 ↓
Ref Reference (pH 7) 4.75 10.77 -6.44 0 7 0 68 464.905 5 ↓

Analogs

13617678
13617678
8741613
8741613
9358083
9358083

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Popular Name: (3R,3aS,6aR)-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3R,3aS,6aR)-2-(4-chlorophenyl)-…

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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) 4.76 11.27 -12.7 0 6 0 59 434.879 4 ↓
Ref Reference (pH 7) 4.76 11.04 -7.98 0 6 0 59 434.879 4 ↓

Analogs

8741644
8741644

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]i (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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) 4.60 13.18 -18.45 0 11 0 142 494.847 5 ↓

Analogs

13757701
13757701
18010688
18010688
18100081
18100081

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Popular Name: (3R,3aR,6aR)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[ (3R,3aR,6aR)-5-(3-chlorophenyl)-…

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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) 5.40 12.29 -12.05 0 7 0 68 499.35 5 ↓

Analogs

18024574
18024574
18116251
18116251
12017372
12017372

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]i (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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) 5.20 10.92 -7.88 0 7 0 68 478.932 5 ↓
Ref Reference (pH 7) 5.20 12.57 -11.92 0 7 0 68 478.932 5 ↓

Analogs

12017586
12017586

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Popular Name: (3S,3aS,6aR)-3-(4-methoxyphenyl)-5-(3-nitrophenyl)-2-(o-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3S,3aS,6aR)-3-(4-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) 4.42 11.34 -13.77 0 9 0 105 459.458 5 ↓

Analogs

12017584
12017584

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Popular Name: (3R,3aS,6aR)-3-(4-methoxyphenyl)-5-(3-nitrophenyl)-2-(o-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3R,3aS,6aR)-3-(4-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) 4.42 11.58 -13.96 0 9 0 105 459.458 5 ↓

Analogs

8741732
8741732

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Popular Name: (3S,3aS,6aR)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-2-(o-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3S,3aS,6aR)-5-(2-chlorophenyl)-…

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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) 5.12 11.75 -11.53 0 6 0 59 448.906 4 ↓

Analogs

18163362
18163362

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Popular Name: (3R,3aR,6aR)-3-(4-methoxyphenyl)-5-(m-tolyl)-2-(o-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3R,3aR,6aR)-3-(4-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) 4.91 12.3 -13.47 0 6 0 59 428.488 4 ↓
Ref Reference (pH 7) 4.91 12.11 -9.61 0 6 0 59 428.488 4 ↓

Analogs

17887657
17887657

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Popular Name: (3R,3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(o-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3R,3aS,6aR)-5-(3-chlorophenyl)-…

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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) 5.14 11.35 -9.73 0 6 0 59 448.906 4 ↓

Analogs

18158855
18158855

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Popular Name: (3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-2-(o-tolyl)-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3R,3aR,6aR)-3-(2,4-dimethoxyphe…

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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) 4.92 12.95 -12.74 0 7 0 68 458.514 5 ↓
Ref Reference (pH 7) 4.92 11.34 -8.41 0 7 0 68 458.514 5 ↓

Analogs

8741747
8741747

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Popular Name: (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-(o-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]i (3S,3aS,6aR)-5-(4-chlorophenyl)-…

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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) 5.15 11.59 -7.1 0 7 0 68 478.932 5 ↓

Analogs

12402530
12402530
15320573
15320573
18056122
18056122
36037780
36037780
12017306
12017306

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Popular Name: (3S,3aR,6aS)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d (3S,3aR,6aS)-5-(3,5-dichlorophen…

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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) 5.62 1.14 -11.23 0 6 0 59 483.351 4 ↓

Parameters Provided:

ring.id = 39900
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 = 39900 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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