UCSF
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Analogs

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Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanamine (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.63 5.34 -91.75 4 3 2 35 225.38 3 ↓
Hi High (pH 8-9.5) 0.63 3.79 -37.97 3 3 1 34 224.372 3 ↓
Lo Low (pH 4.5-6) 0.63 6.94 -215.2 5 3 3 37 226.388 3 ↓

Analogs

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Popular Name: (1R)-2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanamine (1R)-2-[(9aS)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.63 4.99 -93.93 4 3 2 35 225.38 3 ↓
Hi High (pH 8-9.5) 0.63 2.84 -39.22 3 3 1 34 224.372 3 ↓
Lo Low (pH 4.5-6) 0.63 6.64 -218.79 5 3 3 37 226.388 3 ↓

Analogs

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Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanol (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 4.64 -33.45 2 3 1 28 225.356 3 ↓
Mid Mid (pH 6-8) 1.12 6.18 -102.23 3 3 2 29 226.364 3 ↓
Mid Mid (pH 6-8) 1.12 4.21 -30.07 2 3 1 28 225.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanol (1R)-2-[(9aS)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 3.95 -32.97 2 3 1 28 225.356 3 ↓
Mid Mid (pH 6-8) 1.12 6.13 -103.3 3 3 2 29 226.364 3 ↓
Mid Mid (pH 6-8) 1.12 4.12 -28.67 2 3 1 28 225.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-N-methyl-eth (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 6.85 -87.37 3 3 2 24 239.407 4 ↓
Hi High (pH 8-9.5) 1.54 5.28 -33.71 2 3 1 23 238.399 4 ↓
Lo Low (pH 4.5-6) 1.54 7.99 -196.5 4 3 3 25 240.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-N-methyl-eth (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 7.1 -82.4 3 3 2 24 239.407 4 ↓
Hi High (pH 8-9.5) 1.54 5.54 -37.58 2 3 1 23 238.399 4 ↓
Lo Low (pH 4.5-6) 1.54 8.71 -197.87 4 3 3 25 240.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-N-ethyl-etha (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 7.68 -86.4 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.91 6.11 -32.38 2 3 1 23 252.426 5 ↓
Lo Low (pH 4.5-6) 1.91 9.27 -209.5 4 3 3 25 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-N-ethyl-etha (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 7.92 -81.96 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.91 6.36 -36.03 2 3 1 23 252.426 5 ↓
Lo Low (pH 4.5-6) 1.91 9.55 -200.08 4 3 3 25 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethyl]pro N-[(1R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 2.42 8.44 -87.79 3 3 2 24 267.461 6 ↓
Hi High (pH 8-9.5) 2.42 6.88 -33 2 3 1 23 266.453 6 ↓
Lo Low (pH 4.5-6) 2.42 10.04 -212.9 4 3 3 25 268.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethyl]pro N-[(1S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 2.42 8.68 -83.09 3 3 2 24 267.461 6 ↓
Hi High (pH 8-9.5) 2.42 7.12 -36.78 2 3 1 23 266.453 6 ↓
Lo Low (pH 4.5-6) 2.42 10.31 -202.68 4 3 3 25 268.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(methylami (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 6.07 -34.02 2 4 1 43 263.409 4 ↓
Hi High (pH 8-9.5) 1.39 4.49 -4.3 1 4 0 42 262.401 4 ↓
Lo Low (pH 4.5-6) 1.39 8.12 -106.06 3 4 2 45 264.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(methylami (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 4.92 -33.54 2 4 1 43 263.409 4 ↓
Hi High (pH 8-9.5) 1.39 3.34 -5.84 1 4 0 42 262.401 4 ↓
Lo Low (pH 4.5-6) 1.39 8.06 -116 3 4 2 45 264.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(isopropyl (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 7.69 -32.59 2 4 1 43 291.463 5 ↓
Hi High (pH 8-9.5) 2.06 6.11 -7.98 1 4 0 42 290.455 5 ↓
Lo Low (pH 4.5-6) 2.06 9.37 -107.88 3 4 2 45 292.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(isopropyl (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 7.14 -41.1 2 4 1 43 291.463 5 ↓
Hi High (pH 8-9.5) 2.06 5.55 -3.9 1 4 0 42 290.455 5 ↓
Lo Low (pH 4.5-6) 2.06 8.66 -120.62 3 4 2 45 292.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-cyclopropyl-prop (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 4.63 -36.4 3 4 1 57 249.382 3 ↓
Hi High (pH 8-9.5) 1.02 3.08 -5.93 2 4 0 56 248.374 3 ↓
Lo Low (pH 4.5-6) 1.02 5.01 -102.25 4 4 2 59 250.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-cyclopropyl-prop (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 4.32 -33.06 3 4 1 57 249.382 3 ↓
Hi High (pH 8-9.5) 1.02 2.18 -5.53 2 4 0 56 248.374 3 ↓
Lo Low (pH 4.5-6) 1.02 4.76 -100.41 4 4 2 59 250.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 7.28 -32.44 2 4 1 43 277.436 5 ↓
Hi High (pH 8-9.5) 1.77 5.71 -7.67 1 4 0 42 276.428 5 ↓
Lo Low (pH 4.5-6) 1.77 7.92 -90.56 3 4 2 48 278.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 7.33 -36.49 2 4 1 43 277.436 5 ↓
Hi High (pH 8-9.5) 1.77 5.78 -3.48 1 4 0 42 276.428 5 ↓
Lo Low (pH 4.5-6) 1.77 8.87 -116.73 3 4 2 45 278.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(propylami (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 7.86 -33.06 2 4 1 43 291.463 6 ↓
Hi High (pH 8-9.5) 2.27 6.27 -8.25 1 4 0 42 290.455 6 ↓
Lo Low (pH 4.5-6) 2.27 9.55 -108.66 3 4 2 45 292.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(propylami (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 8.09 -36.75 2 4 1 43 291.463 6 ↓
Hi High (pH 8-9.5) 2.27 6.54 -3.44 1 4 0 42 290.455 6 ↓
Lo Low (pH 4.5-6) 2.27 8.17 -96.22 3 4 2 48 292.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-propan-2-ami (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 5.78 -90.29 4 3 2 35 239.407 3 ↓
Hi High (pH 8-9.5) 1.61 4.22 -36.67 3 3 1 34 238.399 3 ↓
Lo Low (pH 4.5-6) 1.61 7.22 -208.96 5 3 3 37 240.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-propan-2-ami (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 5.91 -93.11 4 3 2 35 239.407 3 ↓
Hi High (pH 8-9.5) 1.61 4.33 -37 3 3 1 34 238.399 3 ↓
Lo Low (pH 4.5-6) 1.61 6.77 -197.75 5 3 3 37 240.415 3 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-cyclopropyl-prop (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.50 5.75 -75.02 4 5 1 75 268.381 4 ↓
Hi High (pH 8-9.5) -1.50 6.27 -33.9 3 5 0 74 267.373 4 ↓
Mid Mid (pH 6-8) -1.50 5.83 -73.66 4 5 1 75 268.381 4 ↓

Analogs

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Popular Name: (2S)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-cyclopropyl-prop (2S)-3-[(9aS)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.50 4.79 -68.87 4 5 1 75 268.381 4 ↓
Hi High (pH 8-9.5) -1.50 4.78 -34.9 3 5 0 74 267.373 4 ↓
Mid Mid (pH 6-8) -1.50 4.99 -63.05 4 5 1 75 268.381 4 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.75 7.88 -61.2 3 5 1 64 296.435 6 ↓
Hi High (pH 8-9.5) -0.75 7.83 -37.1 2 5 0 60 295.427 6 ↓
Hi High (pH 8-9.5) -0.75 6.33 -30.43 2 5 0 63 295.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.75 8.23 -68.44 3 5 1 64 296.435 6 ↓
Hi High (pH 8-9.5) -0.75 7.91 -33.17 2 5 0 60 295.427 6 ↓
Hi High (pH 8-9.5) -0.75 6.64 -27.33 2 5 0 63 295.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-cyclopropyl-prop (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 2.65 -107.22 6 5 2 78 268.405 4 ↓
Hi High (pH 8-9.5) -0.04 0.85 -6.42 4 5 0 76 266.389 4 ↓
Mid Mid (pH 6-8) -0.04 2.5 -36.49 5 5 1 77 267.397 4 ↓

Analogs

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Popular Name: (2S)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-cyclopropyl-prop (2S)-3-[(9aS)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 2.49 -106.31 6 5 2 78 268.405 4 ↓
Hi High (pH 8-9.5) -0.04 0.01 -6.65 4 5 0 76 266.389 4 ↓
Mid Mid (pH 6-8) -0.04 1.74 -36.35 5 5 1 77 267.397 4 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(methylami (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.13 7.26 -65.23 3 5 1 64 282.408 5 ↓
Hi High (pH 8-9.5) -1.13 7.02 -36.78 2 5 0 60 281.4 5 ↓
Mid Mid (pH 6-8) -1.13 7.09 -64.97 3 5 1 64 282.408 5 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(methylami (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.13 7.43 -70.94 3 5 1 64 282.408 5 ↓
Hi High (pH 8-9.5) -1.13 7.08 -33.28 2 5 0 60 281.4 5 ↓
Mid Mid (pH 6-8) -1.13 7.4 -72.48 3 5 1 64 282.408 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.09 5.48 -35.87 3 5 1 60 282.408 5 ↓
Hi High (pH 8-9.5) 1.09 4.46 -4.11 2 5 0 59 281.4 5 ↓
Mid Mid (pH 6-8) 1.09 5.83 -96.37 4 5 2 62 283.416 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.09 6.16 -32.89 3 5 1 60 282.408 5 ↓
Hi High (pH 8-9.5) 1.09 3.72 -4.59 2 5 0 59 281.4 5 ↓
Mid Mid (pH 6-8) 1.09 5.66 -95.58 4 5 2 62 283.416 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 7.2 -34.69 2 5 1 46 296.435 6 ↓
Hi High (pH 8-9.5) 1.47 5.63 -4.84 1 5 0 45 295.427 6 ↓
Mid Mid (pH 6-8) 1.47 7.98 -82.03 3 5 2 51 297.443 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 6.12 -33.48 2 5 1 46 296.435 6 ↓
Hi High (pH 8-9.5) 1.47 4.56 -4.33 1 5 0 45 295.427 6 ↓
Mid Mid (pH 6-8) 1.47 7.59 -92.2 3 5 2 51 297.443 6 ↓

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) 1.47 6.4 -35.7 3 5 1 60 296.435 6 ↓
Hi High (pH 8-9.5) 1.47 4.84 -3.8 2 5 0 59 295.427 6 ↓
Mid Mid (pH 6-8) 1.47 6.75 -96.11 4 5 2 62 297.443 6 ↓

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) 1.47 7.08 -32.71 3 5 1 60 296.435 6 ↓
Hi High (pH 8-9.5) 1.47 5.51 -3.75 2 5 0 59 295.427 6 ↓
Mid Mid (pH 6-8) 1.47 6.58 -95.41 4 5 2 62 297.443 6 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 3.65 -86.44 5 5 2 67 296.459 6 ↓
Hi High (pH 8-9.5) 0.72 4.67 -36.72 4 5 1 63 295.451 6 ↓
Hi High (pH 8-9.5) 0.72 5.13 -36.66 4 5 1 63 295.451 6 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 4 -96.5 5 5 2 67 296.459 6 ↓
Hi High (pH 8-9.5) 0.72 4.83 -36.69 4 5 1 63 295.451 6 ↓
Hi High (pH 8-9.5) 0.72 4.63 -35.82 4 5 1 63 295.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(methylami (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.34 2.87 -88.4 5 5 2 67 282.432 5 ↓
Hi High (pH 8-9.5) 0.34 3.82 -36.84 4 5 1 63 281.424 5 ↓
Hi High (pH 8-9.5) 0.34 2.74 -6.02 3 5 0 62 280.416 5 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(methylami (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.34 3.22 -99.3 5 5 2 67 282.432 5 ↓
Hi High (pH 8-9.5) 0.34 3.99 -36.58 4 5 1 63 281.424 5 ↓
Hi High (pH 8-9.5) 0.34 2.25 -6.01 3 5 0 62 280.416 5 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(propylami (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 6.18 -83.1 4 4 2 45 297.487 7 ↓
Hi High (pH 8-9.5) 1.85 4.63 -30.2 3 4 1 43 296.479 7 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(propylami (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 5.44 -78.73 4 4 2 45 297.487 7 ↓
Hi High (pH 8-9.5) 1.85 3.87 -32.12 3 4 1 43 296.479 7 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(isopropyl (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 5.22 -81.35 4 4 2 45 297.487 6 ↓
Hi High (pH 8-9.5) 1.65 3.26 -28.18 3 4 1 43 296.479 6 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(isopropyl (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 6.73 -80.79 4 4 2 45 297.487 6 ↓
Hi High (pH 8-9.5) 1.65 4.95 -28.32 3 4 1 43 296.479 6 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 5.43 -82.06 4 4 2 45 283.46 6 ↓
Hi High (pH 8-9.5) 1.35 5.59 -27.93 3 4 1 40 282.452 6 ↓
Hi High (pH 8-9.5) 1.35 3.87 -29.79 3 4 1 43 282.452 6 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 4.67 -77.69 4 4 2 45 283.46 6 ↓
Hi High (pH 8-9.5) 1.35 4.64 -28.27 3 4 1 40 282.452 6 ↓
Hi High (pH 8-9.5) 1.35 3.11 -31.55 3 4 1 43 282.452 6 ↓

Parameters Provided:

ring.id = 245306
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 = 245306 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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