UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 2.52 7.44 -15.71 1 7 0 77 390.48 7 ↓

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) 2.52 7.46 -15.7 1 7 0 77 390.48 7 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methoxyethyl)pyrrolidine (2R)-2-(2,3-dihydro-1,4-benzodio…

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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 6.58 -34.98 1 4 1 32 264.345 4 ↓
Hi High (pH 8-9.5) 1.82 4.7 -6.88 0 4 0 31 263.337 4 ↓

Analogs

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Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methoxyethyl)pyrrolidine (2S)-2-(2,3-dihydro-1,4-benzodio…

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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 5.89 -32.94 1 4 1 32 264.345 4 ↓
Hi High (pH 8-9.5) 1.82 3.56 -6.71 0 4 0 31 263.337 4 ↓

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) 2.04 9.11 -42.51 1 5 1 49 306.382 6 ↓
Hi High (pH 8-9.5) 2.04 7.28 -8.68 0 5 0 48 305.374 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) 2.04 9.09 -42.7 1 5 1 49 306.382 6 ↓
Hi High (pH 8-9.5) 2.04 7.28 -8.72 0 5 0 48 305.374 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) 1.66 8.17 -42.74 1 5 1 49 292.355 5 ↓
Hi High (pH 8-9.5) 1.66 6.36 -8.85 0 5 0 48 291.347 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) 1.66 8.14 -42.95 1 5 1 49 292.355 5 ↓
Hi High (pH 8-9.5) 1.66 6.35 -8.94 0 5 0 48 291.347 5 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isobutyl-pyrrolidine (2R)-2-(2,3-dihydro-1,4-benzodio…

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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) 2.96 8.86 -34.63 1 3 1 23 262.373 3 ↓

Analogs

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Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isobutyl-pyrrolidine (2S)-2-(2,3-dihydro-1,4-benzodio…

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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) 2.96 8.84 -34.52 1 3 1 23 262.373 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[isopropyl(methyl)amino]ethanone 1-[(2R)-2-(2,3-dihydro-1,4-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) 1.86 8.81 -40.04 1 5 1 43 319.425 4 ↓
Hi High (pH 8-9.5) 1.86 6.35 -12.68 0 5 0 42 318.417 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[isopropyl(methyl)amino]ethanone 1-[(2S)-2-(2,3-dihydro-1,4-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) 1.86 8.82 -40.01 1 5 1 43 319.425 4 ↓
Hi High (pH 8-9.5) 1.86 6.59 -12.65 0 5 0 42 318.417 4 ↓

Analogs

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Popular Name: (2R)-3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxo-ethyl]-ethyl-amino]-2-me (2R)-3-[[2-[(2R)-2-(2,3-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) 2.09 8.43 -15.43 0 6 0 66 357.454 6 ↓
Mid Mid (pH 6-8) 2.09 10.06 -53.76 1 6 1 67 358.462 6 ↓

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) 2.85 10.21 -41.44 1 5 1 49 334.436 6 ↓
Hi High (pH 8-9.5) 2.85 8.39 -7.98 0 5 0 48 333.428 6 ↓

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) 2.85 10.19 -41.65 1 5 1 49 334.436 6 ↓
Hi High (pH 8-9.5) 2.85 8.39 -8.07 0 5 0 48 333.428 6 ↓

Analogs

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Popular Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone 1-[(2S)-2-(2,3-dihydro-1,4-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) 1.52 5.5 -16.04 1 5 0 51 344.333 5 ↓
Mid Mid (pH 6-8) 1.52 6.86 -55.35 2 5 1 55 345.341 5 ↓

Analogs

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Popular Name: 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone 1-[(2R)-2-(2,3-dihydro-1,4-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) 1.52 5.49 -15.94 1 5 0 51 344.333 5 ↓
Mid Mid (pH 6-8) 1.52 6.85 -55.36 2 5 1 55 345.341 5 ↓

Analogs

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Popular Name: 2-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethoxy]ethanol 2-[2-[(2S)-2-(2,3-dihydro-1,4-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) 1.09 4.42 -36.22 2 5 1 52 294.371 6 ↓
Hi High (pH 8-9.5) 1.09 2.61 -8.4 1 5 0 51 293.363 6 ↓

Analogs

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Popular Name: 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethoxy]ethanol 2-[2-[(2R)-2-(2,3-dihydro-1,4-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) 1.09 4.41 -37.27 2 5 1 52 294.371 6 ↓
Hi High (pH 8-9.5) 1.09 2.57 -9.23 1 5 0 51 293.363 6 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[methyl-[(1R)-1-methylpropyl]amino]ethyl]pyrrolidine- (2R)-2-(2,3-dihydro-1,4-benzodio…

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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) 3.28 8.8 -44.1 2 6 1 55 362.494 6 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[methyl-[(1S)-1-methylpropyl]amino]ethyl]pyrrolidine- (2R)-2-(2,3-dihydro-1,4-benzodio…

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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) 3.28 8.81 -44.14 2 6 1 55 362.494 6 ↓

Analogs

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Popular Name: (3S,5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-ol (3S,5S)-5-(2,3-dihydro-1,4-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) 0.68 1.22 -44.57 3 4 1 55 222.264 1 ↓

Analogs

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Popular Name: (3S,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-ol (3S,5R)-5-(2,3-dihydro-1,4-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) 0.68 1.2 -44.03 3 4 1 55 222.264 1 ↓

Analogs

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Popular Name: (3R,5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-ol (3R,5S)-5-(2,3-dihydro-1,4-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) 0.68 1.26 -43.46 3 4 1 55 222.264 1 ↓

Analogs

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Popular Name: (3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-ol (3R,5R)-5-(2,3-dihydro-1,4-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) 0.68 1.23 -43.92 3 4 1 55 222.264 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-3-amine (2S,3S)-2-(5-chloro-2,3-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) 1.23 2.78 -41.59 3 4 1 49 269.752 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-pyrrolidin-3-amine (2S,3R)-2-(5-chloro-2,3-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) 1.23 2.64 -49.96 3 4 1 49 269.752 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrrolidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-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) 0.43 2.24 -40.22 3 4 1 49 235.307 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrrolidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-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) 0.43 2.09 -47.3 3 4 1 49 235.307 1 ↓

Analogs

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

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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) 1.36 2.91 -41.42 3 4 1 49 314.203 1 ↓

Analogs

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

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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) 1.36 2.76 -49.76 3 4 1 49 314.203 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-3-amine (2S,3S)-2-(5-chloro-2,3-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) 1.61 3.64 -41.93 3 4 1 49 283.779 2 ↓
Lo Low (pH 4.5-6) 1.61 5.26 -35.74 3 4 1 49 283.779 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-pyrrolidin-3-amine (2S,3R)-2-(5-chloro-2,3-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) 1.61 3.44 -50.55 3 4 1 49 283.779 2 ↓
Lo Low (pH 4.5-6) 1.61 4.98 -35.95 3 4 1 49 283.779 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-pyrrolidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-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) 0.80 3.08 -40.43 3 4 1 49 249.334 2 ↓
Lo Low (pH 4.5-6) 0.80 4.74 -34.22 3 4 1 49 249.334 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-pyrrolidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-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) 0.80 2.89 -47.84 3 4 1 49 249.334 2 ↓
Lo Low (pH 4.5-6) 0.80 4.44 -35.34 3 4 1 49 249.334 2 ↓

Analogs

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

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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) 1.74 3.76 -41.69 3 4 1 49 328.23 2 ↓
Lo Low (pH 4.5-6) 1.74 5.39 -35.56 3 4 1 49 328.23 2 ↓

Analogs

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

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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) 1.74 3.56 -50.38 3 4 1 49 328.23 2 ↓
Lo Low (pH 4.5-6) 1.74 5.11 -35.69 3 4 1 49 328.23 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(5-chloro-2,3-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) 2.11 4.38 -42.06 3 4 1 49 297.806 3 ↓
Lo Low (pH 4.5-6) 2.11 6.01 -36.23 3 4 1 49 297.806 3 ↓

Analogs

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Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(5-chloro-2,3-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) 2.11 4.18 -50.65 3 4 1 49 297.806 3 ↓
Lo Low (pH 4.5-6) 2.11 5.73 -36.47 3 4 1 49 297.806 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-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) 1.31 3.83 -40.6 3 4 1 49 263.361 3 ↓
Lo Low (pH 4.5-6) 1.31 5.48 -34.69 3 4 1 49 263.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-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) 1.31 3.63 -47.96 3 4 1 49 263.361 3 ↓
Lo Low (pH 4.5-6) 1.31 5.18 -35.88 3 4 1 49 263.361 3 ↓

Analogs

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

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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) 2.24 4.51 -41.89 3 4 1 49 342.257 3 ↓
Lo Low (pH 4.5-6) 2.24 6.13 -36 3 4 1 49 342.257 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.24 4.3 -50.55 3 4 1 49 342.257 3 ↓
Lo Low (pH 4.5-6) 2.24 5.86 -36.21 3 4 1 49 342.257 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3S)-2-(5-chloro-2,3-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) 1.90 3.98 -42.03 3 4 1 49 297.806 2 ↓
Lo Low (pH 4.5-6) 1.90 5.56 -34.64 3 4 1 49 297.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3R)-2-(5-chloro-2,3-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) 1.90 3.94 -50.63 3 4 1 49 297.806 2 ↓
Lo Low (pH 4.5-6) 1.90 5.29 -34.88 3 4 1 49 297.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-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) 1.10 3.43 -40.54 3 4 1 49 263.361 2 ↓
Lo Low (pH 4.5-6) 1.10 5.04 -33.16 3 4 1 49 263.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-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) 1.10 3.4 -47.93 3 4 1 49 263.361 2 ↓
Lo Low (pH 4.5-6) 1.10 4.76 -34.38 3 4 1 49 263.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.04 4.11 -41.83 3 4 1 49 342.257 2 ↓
Lo Low (pH 4.5-6) 2.04 5.69 -34.46 3 4 1 49 342.257 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.04 4.07 -50.49 3 4 1 49 342.257 2 ↓
Lo Low (pH 4.5-6) 2.04 5.42 -34.65 3 4 1 49 342.257 2 ↓

Analogs

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

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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 4.31 -44.17 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.42 5.76 -33.36 3 4 1 49 311.833 2 ↓

Parameters Provided:

ring.id = 29521
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 = 29521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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