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Popular Name: (2S)-2-phenyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (2S)-2-phenyl-N1-[[(2S)-tetrahyd…

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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) 1.56 4.19 -39.22 4 3 1 52 235.351 5 ↓
Hi High (pH 8-9.5) 1.56 3.18 -40.79 4 3 1 49 235.351 5 ↓
Hi High (pH 8-9.5) 1.56 2.84 -3.58 3 3 0 47 234.343 5 ↓

Analogs

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Popular Name: (2R)-2-phenyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (2R)-2-phenyl-N1-[[(2S)-tetrahyd…

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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) 1.56 4.1 -35.9 4 3 1 52 235.351 5 ↓
Hi High (pH 8-9.5) 1.56 3.14 -36.48 4 3 1 49 235.351 5 ↓
Hi High (pH 8-9.5) 1.56 2.87 -3.07 3 3 0 47 234.343 5 ↓

Analogs

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Popular Name: (2S)-2-phenyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (2S)-2-phenyl-N1-[[(2R)-tetrahyd…

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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) 1.56 4.2 -39.6 4 3 1 52 235.351 5 ↓
Hi High (pH 8-9.5) 1.56 3.29 -37.95 4 3 1 49 235.351 5 ↓
Hi High (pH 8-9.5) 1.56 2.94 -3.1 3 3 0 47 234.343 5 ↓

Analogs

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Popular Name: (2R)-2-phenyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (2R)-2-phenyl-N1-[[(2R)-tetrahyd…

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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) 1.56 4.12 -35.36 4 3 1 52 235.351 5 ↓
Hi High (pH 8-9.5) 1.56 3.25 -37.18 4 3 1 49 235.351 5 ↓
Hi High (pH 8-9.5) 1.56 2.96 -2.34 3 3 0 47 234.343 5 ↓

Analogs

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Popular Name: (2S)-N1-methyl-2-phenyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (2S)-N1-methyl-2-phenyl-N1-[[(2S…

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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 3.89 -36.3 3 3 1 40 249.378 5 ↓
Hi High (pH 8-9.5) 2.16 3.67 -2.68 2 3 0 38 248.37 5 ↓
Lo Low (pH 4.5-6) 2.16 5.68 -32.87 3 3 1 40 249.378 5 ↓

Analogs

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Popular Name: (2R)-N1-methyl-2-phenyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (2R)-N1-methyl-2-phenyl-N1-[[(2S…

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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 4.06 -35.3 3 3 1 40 249.378 5 ↓
Hi High (pH 8-9.5) 2.16 4.46 -3.51 2 3 0 38 248.37 5 ↓
Lo Low (pH 4.5-6) 2.16 6.4 -31.76 3 3 1 40 249.378 5 ↓

Analogs

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Popular Name: (2R)-N1-ethyl-2-phenyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (2R)-N1-ethyl-2-phenyl-N1-[[(2S)…

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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) 2.53 5.6 -36.29 3 3 1 40 263.405 6 ↓
Hi High (pH 8-9.5) 2.53 5.45 -3.21 2 3 0 38 262.397 6 ↓
Mid Mid (pH 6-8) 2.53 6.86 -33.73 3 3 1 40 263.405 6 ↓

Analogs

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Popular Name: (2R)-N1-ethyl-2-phenyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (2R)-N1-ethyl-2-phenyl-N1-[[(2R)…

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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) 2.53 5.23 -38.76 3 3 1 40 263.405 6 ↓
Hi High (pH 8-9.5) 2.53 5.83 -3.12 2 3 0 38 262.397 6 ↓
Mid Mid (pH 6-8) 2.53 7.17 -33.25 3 3 1 40 263.405 6 ↓

Analogs

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Popular Name: 2-[2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]aniline 2-[2-[methyl-[[(2S)-tetrahydrofu…

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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) 1.96 6.25 -35.21 3 3 1 40 235.351 5 ↓
Hi High (pH 8-9.5) 1.96 3.84 -3.92 2 3 0 38 234.343 5 ↓

Analogs

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Popular Name: 2-[2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]aniline 2-[2-[methyl-[[(2R)-tetrahydrofu…

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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) 1.96 6.27 -35.53 3 3 1 40 235.351 5 ↓
Hi High (pH 8-9.5) 1.96 3.86 -4.45 2 3 0 38 234.343 5 ↓

Analogs

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Popular Name: 2-[2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]aniline 2-[2-[ethyl-[[(2S)-tetrahydrofur…

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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) 2.33 6.93 -34.4 3 3 1 40 249.378 6 ↓
Hi High (pH 8-9.5) 2.33 4.47 -3.61 2 3 0 38 248.37 6 ↓

Analogs

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Popular Name: 2-[2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]aniline 2-[2-[ethyl-[[(2R)-tetrahydrofur…

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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) 2.33 6.7 -33.7 3 3 1 40 249.378 6 ↓
Hi High (pH 8-9.5) 2.33 4.52 -4.34 2 3 0 38 248.37 6 ↓

Analogs

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Popular Name: 2-furanmethanamine, tetrahydro-N-[2-[4-(2-methylpropyl)phenyl]propyl]- 2-furanmethanamine, tetrahydro-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 9.6 -37.53 2 2 1 26 276.444 7 ↓
Hi High (pH 8-9.5) 4.03 8.32 -3.2 1 2 0 21 275.436 7 ↓

Analogs

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Popular Name: 2-furanmethanamine, tetrahydro-N-[2-[4-(2-methylpropyl)phenyl]propyl]- 2-furanmethanamine, tetrahydro-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 9.58 -37.72 2 2 1 26 276.444 7 ↓
Hi High (pH 8-9.5) 4.03 8.16 -3.5 1 2 0 21 275.436 7 ↓

Analogs

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Popular Name: 2-furanmethanamine, tetrahydro-N-[2-[4-(2-methylpropyl)phenyl]propyl]- 2-furanmethanamine, tetrahydro-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 9.6 -37.75 2 2 1 26 276.444 7 ↓
Hi High (pH 8-9.5) 4.03 8.41 -2.46 1 2 0 21 275.436 7 ↓

Analogs

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Popular Name: 2-furanmethanamine, tetrahydro-N-[2-[4-(2-methylpropyl)phenyl]propyl]- 2-furanmethanamine, tetrahydro-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 9.6 -37.6 2 2 1 26 276.444 7 ↓
Hi High (pH 8-9.5) 4.03 8.27 -2.54 1 2 0 21 275.436 7 ↓

Analogs

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Popular Name: (1R)-1-[4-(aminomethyl)phenyl]-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethanol (1R)-1-[4-(aminomethyl)phenyl]-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) 0.71 3.29 -87.82 5 4 2 62 266.385 6 ↓
Hi High (pH 8-9.5) 0.71 0.83 -47.55 4 4 1 60 265.377 6 ↓

Analogs

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Popular Name: (1R)-1-[4-(aminomethyl)phenyl]-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethanol (1R)-1-[4-(aminomethyl)phenyl]-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) 0.71 3.31 -87.11 5 4 2 62 266.385 6 ↓
Hi High (pH 8-9.5) 0.71 0.89 -47.66 4 4 1 60 265.377 6 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-ethylphenyl)-N2-methyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (1S,2R)-1-(4-ethylphenyl)-N2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 5.16 -44.85 3 3 1 40 277.432 6 ↓
Hi High (pH 8-9.5) 1.08 4.84 -4.28 2 3 0 38 276.424 6 ↓
Mid Mid (pH 6-8) 1.08 7.34 -113.29 4 3 2 41 278.44 6 ↓

Analogs

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Popular Name: (1R,2R)-1-(4-ethylphenyl)-N2-methyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (1R,2R)-1-(4-ethylphenyl)-N2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 5.42 -37.52 3 3 1 40 277.432 6 ↓
Hi High (pH 8-9.5) 1.08 4.67 -3.47 2 3 0 38 276.424 6 ↓
Mid Mid (pH 6-8) 1.08 7.36 -115.04 4 3 2 41 278.44 6 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-ethylphenyl)-N2-methyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (1S,2S)-1-(4-ethylphenyl)-N2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 5.5 -36.66 3 3 1 40 277.432 6 ↓
Hi High (pH 8-9.5) 1.08 5.1 -2.62 2 3 0 38 276.424 6 ↓
Mid Mid (pH 6-8) 1.08 7.29 -115.28 4 3 2 41 278.44 6 ↓

Analogs

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Popular Name: (1R,2S)-1-(4-ethylphenyl)-N2-methyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (1R,2S)-1-(4-ethylphenyl)-N2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 5.4 -37.55 3 3 1 40 277.432 6 ↓
Hi High (pH 8-9.5) 1.08 4.77 -3.62 2 3 0 38 276.424 6 ↓
Mid Mid (pH 6-8) 1.08 7.3 -113.25 4 3 2 41 278.44 6 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dimethoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2,4-dimethoxyphenyl)-N'-…

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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) -0.13 2.92 -43.06 3 5 1 59 295.403 7 ↓
Hi High (pH 8-9.5) -0.13 2.24 -5.82 2 5 0 57 294.395 7 ↓
Mid Mid (pH 6-8) -0.13 4.94 -126.18 4 5 2 60 296.411 7 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dimethoxyphenyl)-N'-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2,4-dimethoxyphenyl)-N'-…

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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) -0.13 2.44 -38.92 3 5 1 59 295.403 7 ↓
Hi High (pH 8-9.5) -0.13 1.83 -6.48 2 5 0 57 294.395 7 ↓
Mid Mid (pH 6-8) -0.13 4.55 -119.56 4 5 2 60 296.411 7 ↓

Analogs

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Popular Name: (1R)-1-(2-methoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2-methoxyphenyl)-N'-meth…

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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) -0.16 3.61 -39.83 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) -0.16 3.22 -3.95 2 4 0 48 264.369 6 ↓
Mid Mid (pH 6-8) -0.16 5.63 -121.89 4 4 2 51 266.385 6 ↓

Analogs

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Popular Name: (1R)-1-(2-methoxyphenyl)-N'-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2-methoxyphenyl)-N'-meth…

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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) -0.16 3.28 -36.11 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) -0.16 2.86 -4.38 2 4 0 48 264.369 6 ↓
Mid Mid (pH 6-8) -0.16 5.3 -114.56 4 4 2 51 266.385 6 ↓

Analogs

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Popular Name: (1R)-1-(4-methoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(4-methoxyphenyl)-N'-meth…

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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) -0.11 3.12 -40.23 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) -0.11 2.34 -5.28 2 4 0 48 264.369 6 ↓
Mid Mid (pH 6-8) -0.11 5.17 -125.36 4 4 2 51 266.385 6 ↓

Analogs

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Popular Name: (1R)-1-(4-methoxyphenyl)-N'-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(4-methoxyphenyl)-N'-meth…

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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) -0.11 3.05 -39.64 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) -0.11 2.4 -5.34 2 4 0 48 264.369 6 ↓
Mid Mid (pH 6-8) -0.11 5.13 -124.48 4 4 2 51 266.385 6 ↓

Analogs

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Popular Name: (1R)-1-(3-methoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(3-methoxyphenyl)-N'-meth…

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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) -0.14 3.51 -42.72 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) -0.14 3.09 -4.24 2 4 0 48 264.369 6 ↓
Mid Mid (pH 6-8) -0.14 5.5 -128.86 4 4 2 51 266.385 6 ↓

Analogs

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Popular Name: (1R)-1-(3-methoxyphenyl)-N'-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(3-methoxyphenyl)-N'-meth…

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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) -0.14 3.04 -38.67 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) -0.14 2.64 -4.46 2 4 0 48 264.369 6 ↓
Mid Mid (pH 6-8) -0.14 5.12 -122.41 4 4 2 51 266.385 6 ↓

Analogs

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Popular Name: (1R)-1-(2,5-dimethoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2,5-dimethoxyphenyl)-N'-…

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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) -0.13 2.9 -39.3 3 5 1 59 295.403 7 ↓
Hi High (pH 8-9.5) -0.13 2.24 -5.63 2 5 0 57 294.395 7 ↓
Mid Mid (pH 6-8) -0.13 4.92 -121.7 4 5 2 60 296.411 7 ↓

Analogs

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Popular Name: (1R)-1-(2,5-dimethoxyphenyl)-N'-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2,5-dimethoxyphenyl)-N'-…

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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) -0.13 2.56 -35.65 3 5 1 59 295.403 7 ↓
Hi High (pH 8-9.5) -0.13 1.81 -6.29 2 5 0 57 294.395 7 ↓
Mid Mid (pH 6-8) -0.13 4.58 -114.66 4 5 2 60 296.411 7 ↓

Analogs

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Popular Name: (1S)-1-(4-tert-butylphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1S)-1-(4-tert-butylphenyl)-N'-m…

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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 6.21 -36.86 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.54 5.8 -2.74 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.54 8.17 -121.92 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1R)-1-(4-tert-butylphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(4-tert-butylphenyl)-N'-m…

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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 6.54 -41.09 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.54 5.85 -2.92 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.54 8.51 -127.76 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1R,2S)-N2,3-dimethyl-1-phenyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]butane-1,2-diamine (1R,2S)-N2,3-dimethyl-1-phenyl-N…

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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) 0.94 4.41 -38.73 3 3 1 40 277.432 6 ↓
Hi High (pH 8-9.5) 0.94 4.09 -1.87 2 3 0 38 276.424 6 ↓
Mid Mid (pH 6-8) 0.94 6.79 -107.33 4 3 2 41 278.44 6 ↓

Analogs

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Popular Name: (1R,2R)-N2,3-dimethyl-1-phenyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]butane-1,2-diamine (1R,2R)-N2,3-dimethyl-1-phenyl-N…

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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) 0.94 5.33 -40.54 3 3 1 40 277.432 6 ↓
Hi High (pH 8-9.5) 0.94 5.01 -2.09 2 3 0 38 276.424 6 ↓
Mid Mid (pH 6-8) 0.94 7.12 -112 4 3 2 41 278.44 6 ↓

Analogs

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Popular Name: (1S,2S)-N2,3-dimethyl-1-phenyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]butane-1,2-diamine (1S,2S)-N2,3-dimethyl-1-phenyl-N…

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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) 0.94 5.15 -38.93 3 3 1 40 277.432 6 ↓
Hi High (pH 8-9.5) 0.94 4.38 -2.54 2 3 0 38 276.424 6 ↓
Mid Mid (pH 6-8) 0.94 7.26 -124.49 4 3 2 41 278.44 6 ↓

Analogs

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Popular Name: (1S,2R)-N2,3-dimethyl-1-phenyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]butane-1,2-diamine (1S,2R)-N2,3-dimethyl-1-phenyl-N…

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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) 0.94 5.46 -43.08 3 3 1 40 277.432 6 ↓
Hi High (pH 8-9.5) 0.94 5.49 -3.06 2 3 0 38 276.424 6 ↓
Mid Mid (pH 6-8) 0.94 6.6 -109.13 4 3 2 41 278.44 6 ↓

Analogs

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Popular Name: (1S)-1-(4-ethoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1S)-1-(4-ethoxyphenyl)-N'-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.26 4.1 -39.58 3 4 1 49 279.404 7 ↓
Hi High (pH 8-9.5) 0.26 3.71 -4.3 2 4 0 48 278.396 7 ↓
Mid Mid (pH 6-8) 0.26 6.06 -125.05 4 4 2 51 280.412 7 ↓

Analogs

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Popular Name: (1R)-1-(4-ethoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(4-ethoxyphenyl)-N'-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.26 4.07 -40.11 3 4 1 49 279.404 7 ↓
Hi High (pH 8-9.5) 0.26 3.29 -5.16 2 4 0 48 278.396 7 ↓
Mid Mid (pH 6-8) 0.26 6.1 -125.44 4 4 2 51 280.412 7 ↓

Analogs

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Popular Name: (1S)-1-(4-isobutylphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1S)-1-(4-isobutylphenyl)-N'-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 6.61 -36.85 3 3 1 40 291.459 7 ↓
Hi High (pH 8-9.5) 1.13 6.18 -2.72 2 3 0 38 290.451 7 ↓
Mid Mid (pH 6-8) 1.13 8.58 -120.53 4 3 2 41 292.467 7 ↓

Analogs

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Popular Name: (1R)-1-(4-isobutylphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(4-isobutylphenyl)-N'-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 6.53 -37.49 3 3 1 40 291.459 7 ↓
Hi High (pH 8-9.5) 1.13 5.75 -3.55 2 3 0 38 290.451 7 ↓
Mid Mid (pH 6-8) 1.13 8.56 -122.2 4 3 2 41 292.467 7 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dimethylphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1S)-1-(2,4-dimethylphenyl)-N'-m…

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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) 0.66 5.06 -36.93 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.66 4.65 -3.22 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.66 7.04 -121.15 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dimethylphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2,4-dimethylphenyl)-N'-m…

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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) 0.66 5.4 -41.48 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.66 4.72 -3.45 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.66 7.39 -128.47 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1S)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine (1S)-N'-methyl-N'-[[(2S)-tetrahy…

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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) 1.03 5.7 -26.92 3 3 0 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.03 4.88 -4.01 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.03 7.65 -102.62 4 3 0 41 278.44 5 ↓

Analogs

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Popular Name: (1R)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine (1R)-N'-methyl-N'-[[(2S)-tetrahy…

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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) 1.03 5.67 -34.58 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.03 5.05 -3.71 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.03 7.67 -119.05 4 3 2 41 278.44 5 ↓

Analogs

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Popular Name: (1S)-1-(2,5-dimethylphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1S)-1-(2,5-dimethylphenyl)-N'-m…

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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) 0.66 5.13 -37.05 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.66 4.72 -3.3 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.66 7.11 -121.52 4 3 2 41 264.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylphenyl)-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2,5-dimethylphenyl)-N'-m…

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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) 0.66 5.36 -41.31 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.66 4.68 -3.41 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.66 7.35 -128.84 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1S,2R)-N2-methyl-1-(p-tolyl)-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (1S,2R)-N2-methyl-1-(p-tolyl)-N2…

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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) 0.61 4.38 -44.86 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.61 4.06 -4.5 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.61 6.57 -113.04 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1R,2R)-N2-methyl-1-(p-tolyl)-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-diamine (1R,2R)-N2-methyl-1-(p-tolyl)-N2…

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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) 0.61 5.14 -41.05 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.61 4.4 -2.95 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.61 6.86 -113.45 4 3 2 41 264.413 5 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 30647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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