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Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,4,5-trimethyl-thieno N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.67 4.1 -8.69 1 6 0 67 360.483 3 ↓
Mid Mid (pH 6-8) 1.67 6 -40.51 2 6 1 69 361.491 3 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,4,5-trimethyl-thieno N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.67 3.96 -8.68 1 6 0 67 360.483 3 ↓
Mid Mid (pH 6-8) 1.67 6.12 -42.15 2 6 1 69 361.491 3 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-(2,4-difluorophenyl) N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.94 6.03 -12.06 1 6 0 59 390.434 4 ↓
Mid Mid (pH 6-8) 1.94 7.93 -43.55 2 6 1 61 391.442 4 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-(2,4-difluorophenyl) N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.94 5.9 -11.48 1 6 0 59 390.434 4 ↓
Mid Mid (pH 6-8) 1.94 8.06 -44.94 2 6 1 61 391.442 4 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2,4-dimethylpyrimid N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.52 7.2 -15.85 1 7 0 72 407.518 5 ↓
Mid Mid (pH 6-8) 2.52 9.1 -48.69 2 7 1 73 408.526 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2,4-dimethylpyrimid N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.52 7.06 -15.85 1 7 0 72 407.518 5 ↓
Mid Mid (pH 6-8) 2.52 9.22 -50.49 2 7 1 73 408.526 5 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenoxy)ace N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.03 4.8 -11.15 1 5 0 51 324.808 5 ↓
Mid Mid (pH 6-8) 2.03 6.7 -41.75 2 5 1 52 325.816 5 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenoxy)ace N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.03 4.66 -10.76 1 5 0 51 324.808 5 ↓
Mid Mid (pH 6-8) 2.03 6.82 -44.8 2 5 1 52 325.816 5 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-cyano-benzamide N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.14 4.1 -10.04 1 5 0 65 285.347 3 ↓
Mid Mid (pH 6-8) 1.14 6.01 -42.45 2 5 1 67 286.355 3 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-cyano-benzamide N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.14 3.97 -9.72 1 5 0 65 285.347 3 ↓
Mid Mid (pH 6-8) 1.14 6.12 -45.12 2 5 1 67 286.355 3 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-bromo-benzamide N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.19 4.33 -7.36 1 4 0 42 339.233 3 ↓
Mid Mid (pH 6-8) 2.19 6.24 -38.55 2 4 1 43 340.241 3 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-bromo-benzamide N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.19 4.2 -6.96 1 4 0 42 339.233 3 ↓
Mid Mid (pH 6-8) 2.19 6.35 -41.34 2 4 1 43 340.241 3 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-indole-2-carb N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.91 5.21 -8.76 1 5 0 47 313.401 3 ↓
Mid Mid (pH 6-8) 1.91 7.11 -39.48 2 5 1 48 314.409 3 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-indole-2-carb N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.91 5.09 -8.4 1 5 0 47 313.401 3 ↓
Mid Mid (pH 6-8) 1.91 7.25 -41.84 2 5 1 48 314.409 3 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2,6-dimethylphenoxy N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.15 5.65 -10.55 1 5 0 51 318.417 5 ↓
Mid Mid (pH 6-8) 2.15 7.55 -39.93 2 5 1 52 319.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2,6-dimethylphenoxy N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.15 5.51 -10.12 1 5 0 51 318.417 5 ↓
Mid Mid (pH 6-8) 2.15 7.67 -42.89 2 5 1 52 319.425 5 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-chloro-benzamide N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.06 4.23 -7.47 1 4 0 42 294.782 3 ↓
Mid Mid (pH 6-8) 2.06 6.13 -38.52 2 4 1 43 295.79 3 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-chloro-benzamide N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.06 4.09 -7.13 1 4 0 42 294.782 3 ↓
Mid Mid (pH 6-8) 2.06 6.25 -41.42 2 4 1 43 295.79 3 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2-chlorophenyl)sulf N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.36 5.33 -11.63 1 4 0 42 340.876 5 ↓
Mid Mid (pH 6-8) 2.36 7.23 -41.78 2 4 1 43 341.884 5 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2-chlorophenyl)sulf N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.36 5.19 -11.27 1 4 0 42 340.876 5 ↓
Mid Mid (pH 6-8) 2.36 7.35 -45.04 2 4 1 43 341.884 5 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(1H-indol-3-yl)propa N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.14 5.25 -10.19 2 5 0 57 327.428 5 ↓
Mid Mid (pH 6-8) 2.14 7.16 -39.32 3 5 1 59 328.436 5 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(1H-indol-3-yl)propa N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.14 5.12 -10.01 2 5 0 57 327.428 5 ↓
Mid Mid (pH 6-8) 2.14 7.27 -42.1 3 5 1 59 328.436 5 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3,5-dimethyl-benzamide N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.21 5.04 -8.5 1 4 0 42 288.391 3 ↓
Mid Mid (pH 6-8) 2.21 6.95 -37.8 2 4 1 43 289.399 3 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3,5-dimethyl-benzamide N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.21 4.91 -8.19 1 4 0 42 288.391 3 ↓
Mid Mid (pH 6-8) 2.21 7.06 -41.04 2 4 1 43 289.399 3 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxy-p N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 0.70 4.44 -16.92 1 7 0 84 345.399 6 ↓
Mid Mid (pH 6-8) 0.70 6.34 -47.52 2 7 1 85 346.407 6 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxy-p N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 0.70 4.3 -16.5 1 7 0 84 345.399 6 ↓
Mid Mid (pH 6-8) 0.70 6.45 -50.77 2 7 1 85 346.407 6 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-[methyl(propyl)amino N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.36 5.81 -9.28 1 5 0 45 331.46 6 ↓
Mid Mid (pH 6-8) 2.36 7.73 -37.89 2 5 1 46 332.468 6 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-[methyl(propyl)amino N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.36 5.69 -8.9 1 5 0 45 331.46 6 ↓
Mid Mid (pH 6-8) 2.36 7.84 -41.3 2 5 1 46 332.468 6 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-5-(4-fluorophenyl)-5-o N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.03 5.87 -17.33 1 5 0 59 348.418 7 ↓
Mid Mid (pH 6-8) 2.03 7.78 -45.9 2 5 1 60 349.426 7 ↓

Analogs

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Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-5-(4-fluorophenyl)-5-o N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.03 5.74 -16.88 1 5 0 59 348.418 7 ↓
Mid Mid (pH 6-8) 2.03 7.89 -49.67 2 5 1 60 349.426 7 ↓

Analogs

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Popular Name: (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2,6-difluorophe (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-he…

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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) 2.08 5.08 -9.98 1 4 0 42 322.355 4 ↓
Mid Mid (pH 6-8) 2.08 6.99 -38.17 2 4 1 43 323.363 4 ↓

Analogs

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Popular Name: (E)-N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2,6-difluorophe (E)-N-[[(3S,8aR)-3,4,6,7,8,8a-he…

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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) 2.08 4.95 -9.62 1 4 0 42 322.355 4 ↓
Mid Mid (pH 6-8) 2.08 7.1 -41.12 2 4 1 43 323.363 4 ↓

Analogs

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Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-isopentyloxy-benzami N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 3.09 6.06 -8.24 1 5 0 51 346.471 7 ↓
Mid Mid (pH 6-8) 3.09 7.96 -38.28 2 5 1 52 347.479 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-isopentyloxy-benzami N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 3.09 5.93 -7.88 1 5 0 51 346.471 7 ↓
Mid Mid (pH 6-8) 3.09 8.07 -41.27 2 5 1 52 347.479 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-methylphenoxy)ace N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.80 4.95 -11.71 1 5 0 51 304.39 5 ↓
Mid Mid (pH 6-8) 1.80 6.86 -41.28 2 5 1 52 305.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-methylphenoxy)ace N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.80 4.82 -11.25 1 5 0 51 304.39 5 ↓
Mid Mid (pH 6-8) 1.80 6.97 -44.51 2 5 1 52 305.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(3-bromo-2-methyl-in N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.54 6.92 -13.26 1 5 0 47 406.324 4 ↓
Mid Mid (pH 6-8) 2.54 8.82 -44.58 2 5 1 48 407.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(3-bromo-2-methyl-in N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.54 6.78 -12.97 1 5 0 47 406.324 4 ↓
Mid Mid (pH 6-8) 2.54 8.94 -47.67 2 5 1 48 407.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-isobutyl-benzamide N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.68 6.4 -8.08 1 4 0 42 316.445 5 ↓
Mid Mid (pH 6-8) 2.68 8.3 -37.46 2 4 1 43 317.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-isobutyl-benzamide N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.68 6.26 -7.68 1 4 0 42 316.445 5 ↓
Mid Mid (pH 6-8) 2.68 8.41 -40.75 2 4 1 43 317.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-benzyl-pyrrolid (2R)-N-[[(3R,8aR)-3,4,6,7,8,8a-h…

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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) 1.49 6.82 -35.67 2 5 1 46 344.479 5 ↓
Hi High (pH 8-9.5) 1.49 4.76 -10.15 1 5 0 45 343.471 5 ↓
Mid Mid (pH 6-8) 1.49 8.72 -83.79 3 5 2 47 345.487 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-benzyl-pyrrolid (2S)-N-[[(3R,8aR)-3,4,6,7,8,8a-h…

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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) 1.49 6.73 -36.05 2 5 1 46 344.479 5 ↓
Hi High (pH 8-9.5) 1.49 4.86 -10.36 1 5 0 45 343.471 5 ↓
Mid Mid (pH 6-8) 1.49 8.63 -83.72 3 5 2 47 345.487 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxy-benzamide N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.29 4.74 -10.78 1 5 0 51 318.417 6 ↓
Mid Mid (pH 6-8) 2.29 6.64 -40.31 2 5 1 52 319.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxy-benzamide N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 2.29 4.6 -10.32 1 5 0 51 318.417 6 ↓
Mid Mid (pH 6-8) 2.29 6.75 -43.74 2 5 1 52 319.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]indane-5-carboxamide N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.80 5.62 -8.99 1 4 0 42 300.402 3 ↓
Mid Mid (pH 6-8) 1.80 7.52 -38.3 2 4 1 43 301.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]indane-5-carboxamide N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.80 5.48 -8.58 1 4 0 42 300.402 3 ↓
Mid Mid (pH 6-8) 1.80 7.64 -41.53 2 4 1 43 301.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3,5-bis(trifluoromethy N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 3.10 5.74 -6.91 1 4 0 42 396.331 5 ↓
Mid Mid (pH 6-8) 3.10 7.64 -39.54 2 4 1 43 397.339 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3,5-bis(trifluoromethy N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 3.10 5.6 -6.62 1 4 0 42 396.331 5 ↓
Mid Mid (pH 6-8) 3.10 7.76 -41.75 2 4 1 43 397.339 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(4-fluorophenyl)-5-m N-[[(3R,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.85 5.43 -9.98 1 6 0 68 359.401 4 ↓
Mid Mid (pH 6-8) 1.85 7.34 -45.11 2 6 1 69 360.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(4-fluorophenyl)-5-m N-[[(3S,8aR)-3,4,6,7,8,8a-hexahy…

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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) 1.85 5.3 -9.53 1 6 0 68 359.401 4 ↓
Mid Mid (pH 6-8) 1.85 7.45 -46.37 2 6 1 69 360.409 4 ↓

Parameters Provided:

ring.id = 142358
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 142358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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