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Popular Name: 2-(diallylamino)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone 2-(diallylamino)-1-[(2R)-2-(3,4-…

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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) 2.75 10.65 -41.85 1 5 1 43 357.474 7 ↓
Hi High (pH 8-9.5) 2.75 8.86 -12.52 0 5 0 42 356.466 7 ↓

Analogs

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Popular Name: 2-(diallylamino)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone 2-(diallylamino)-1-[(2S)-2-(3,4-…

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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) 2.75 10.67 -41.39 1 5 1 43 357.474 7 ↓
Hi High (pH 8-9.5) 2.75 8.9 -14.22 0 5 0 42 356.466 7 ↓

Analogs

7660667
7660667
7660669
7660669

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Popular Name: 2-[butyl(ethyl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone 2-[butyl(ethyl)amino]-1-[(2R)-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) 3.27 11.28 -42.76 1 5 1 43 361.506 7 ↓
Hi High (pH 8-9.5) 3.27 9.31 -12.02 0 5 0 42 360.498 7 ↓

Analogs

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Popular Name: 2-[butyl(ethyl)amino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone 2-[butyl(ethyl)amino]-1-[(2S)-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) 3.27 11.29 -42.33 1 5 1 43 361.506 7 ↓
Hi High (pH 8-9.5) 3.27 9.3 -13.89 0 5 0 42 360.498 7 ↓

Analogs

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Popular Name: 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-hydroxyethyl(propyl)amino]eth 1-[(2R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.70 7.25 -44.09 2 6 1 63 363.478 7 ↓
Hi High (pH 8-9.5) 1.70 5.26 -14.14 1 6 0 62 362.47 7 ↓

Analogs

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Popular Name: 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-hydroxyethyl(propyl)amino]eth 1-[(2S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.70 7.27 -44.05 2 6 1 63 363.478 7 ↓
Hi High (pH 8-9.5) 1.70 5.28 -15.97 1 6 0 62 362.47 7 ↓

Analogs

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Popular Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-isopropyl-N-methyl-pyrrolidine-1-sulfonamide (2R)-2-(3,4-dihydro-2H-1,5-benzo…

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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) 2.16 6.11 -12.91 0 6 0 59 354.472 4 ↓

Analogs

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Popular Name: (2R)-3-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxo-ethyl]-ethyl-amino] (2R)-3-[[2-[(2R)-2-(3,4-dihydro-…

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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 9.22 -14.89 0 6 0 66 371.481 6 ↓
Mid Mid (pH 6-8) 2.36 10.85 -55.33 1 6 1 67 372.489 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) 1.06 4.76 -13.16 1 7 0 77 334.372 4 ↓

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) 1.06 4.77 -14.39 1 7 0 77 334.372 4 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 6.79 -12.47 1 7 0 77 376.453 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 6.79 -13.79 1 7 0 77 376.453 5 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-3-amine (2S,3S)-2-(6-bromo-3,4-dihydro-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) 1.63 3.7 -45.14 3 4 1 49 328.23 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-3-amine (2S,3R)-2-(6-bromo-3,4-dihydro-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) 1.63 3.55 -52.6 3 4 1 49 328.23 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-3-amine (2S,3S)-2-(6-chloro-3,4-dihydro-…

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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 3.58 -45.43 3 4 1 49 283.779 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-3-amine (2S,3R)-2-(6-chloro-3,4-dihydro-…

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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 3.44 -52.8 3 4 1 49 283.779 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrrolidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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 3.03 -40.5 3 4 1 49 249.334 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrrolidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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 2.89 -47.82 3 4 1 49 249.334 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-3-amine (2S,3S)-2-(6-bromo-3,4-dihydro-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) 2.01 4.53 -45.52 3 4 1 49 342.257 2 ↓
Lo Low (pH 4.5-6) 2.01 6.17 -36.77 3 4 1 49 342.257 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-3-amine (2S,3R)-2-(6-bromo-3,4-dihydro-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) 2.01 4.34 -53.25 3 4 1 49 342.257 2 ↓
Lo Low (pH 4.5-6) 2.01 5.89 -36.72 3 4 1 49 342.257 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-3-amine (2S,3S)-2-(6-chloro-3,4-dihydro-…

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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) 1.88 4.43 -45.76 3 4 1 49 297.806 2 ↓
Lo Low (pH 4.5-6) 1.88 6.07 -37.03 3 4 1 49 297.806 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-3-amine (2S,3R)-2-(6-chloro-3,4-dihydro-…

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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) 1.88 4.23 -53.42 3 4 1 49 297.806 2 ↓
Lo Low (pH 4.5-6) 1.88 5.79 -36.96 3 4 1 49 297.806 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-pyrrolidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.07 3.87 -40.76 3 4 1 49 263.361 2 ↓
Lo Low (pH 4.5-6) 1.07 5.53 -36.32 3 4 1 49 263.361 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-pyrrolidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.07 3.68 -48.36 3 4 1 49 263.361 2 ↓
Lo Low (pH 4.5-6) 1.07 5.24 -37.62 3 4 1 49 263.361 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(6-bromo-3,4-dihydro-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) 2.51 5.3 -45.62 3 4 1 49 356.284 3 ↓
Lo Low (pH 4.5-6) 2.51 6.92 -37.29 3 4 1 49 356.284 3 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(6-bromo-3,4-dihydro-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) 2.51 5.08 -53.41 3 4 1 49 356.284 3 ↓
Lo Low (pH 4.5-6) 2.51 6.64 -37.26 3 4 1 49 356.284 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(6-chloro-3,4-dihydro-…

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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) 2.38 5.18 -45.89 3 4 1 49 311.833 3 ↓
Lo Low (pH 4.5-6) 2.38 6.8 -37.56 3 4 1 49 311.833 3 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(6-chloro-3,4-dihydro-…

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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) 2.38 4.98 -53.6 3 4 1 49 311.833 3 ↓
Lo Low (pH 4.5-6) 2.38 6.52 -37.51 3 4 1 49 311.833 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.58 4.63 -40.88 3 4 1 49 277.388 3 ↓
Lo Low (pH 4.5-6) 1.58 6.27 -36.8 3 4 1 49 277.388 3 ↓

Analogs

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Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.58 4.42 -48.46 3 4 1 49 277.388 3 ↓
Lo Low (pH 4.5-6) 1.58 5.98 -38.16 3 4 1 49 277.388 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3S)-2-(6-bromo-3,4-dihydro-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) 2.31 4.89 -45.66 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.31 6.48 -35.73 3 4 1 49 356.284 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3R)-2-(6-bromo-3,4-dihydro-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) 2.31 4.86 -53.38 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.31 6.21 -35.75 3 4 1 49 356.284 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3S)-2-(6-chloro-3,4-dihydro-…

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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) 2.17 4.79 -45.9 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.17 6.36 -35.97 3 4 1 49 311.833 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3R)-2-(6-chloro-3,4-dihydro-…

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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) 2.17 4.75 -53.61 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.17 6.09 -36.05 3 4 1 49 311.833 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.37 4.22 -40.82 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.37 5.84 -35.15 3 4 1 49 277.388 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.37 4.22 -48.36 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.37 5.56 -36.47 3 4 1 49 277.388 2 ↓

Analogs

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Popular Name: (2S,3S)-1-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-amine (2S,3S)-1-tert-butyl-2-(3,4-dihy…

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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) 1.88 4.55 -42.05 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.88 5.99 -34.41 3 4 1 49 291.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-amine (2S,3R)-1-tert-butyl-2-(3,4-dihy…

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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) 1.88 4.27 -49.54 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.88 5.78 -34.97 3 4 1 49 291.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isobutyl-pyrrolidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.82 5.57 -41.25 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 1.82 7.16 -116.35 4 4 2 51 292.423 3 ↓
Lo Low (pH 4.5-6) 1.82 6.96 -36.41 3 4 1 49 291.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isobutyl-pyrrolidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.82 5.39 -48.71 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 1.82 6.87 -123.28 4 4 2 51 292.423 3 ↓
Lo Low (pH 4.5-6) 1.82 6.67 -37.55 3 4 1 49 291.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methoxyethyl)pyrrolidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 0.68 2.94 -41.89 3 5 1 59 293.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methoxyethyl)pyrrolidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 0.68 2.76 -50.92 3 5 1 59 293.387 4 ↓

Parameters Provided:

ring.id = 29524
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 = 29524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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