UCSF
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Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-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) 0.45 2.76 -37.4 3 3 1 40 199.318 5 ↓
Mid Mid (pH 6-8) 0.45 4.74 -117.43 4 3 2 41 200.326 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-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) 0.45 2.37 -33.44 3 3 1 40 199.318 5 ↓
Mid Mid (pH 6-8) 0.45 4.36 -111.73 4 3 2 41 200.326 5 ↓

Analogs

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

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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 5.89 -106.93 3 3 2 30 214.353 6 ↓
Hi High (pH 8-9.5) 1.36 4.63 -29.59 2 3 1 26 213.345 6 ↓
Mid Mid (pH 6-8) 1.36 3.83 -30.46 2 3 1 29 213.345 6 ↓

Analogs

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

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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 5.78 -104.16 3 3 2 30 214.353 6 ↓
Hi High (pH 8-9.5) 1.36 4.54 -31.99 2 3 1 26 213.345 6 ↓
Mid Mid (pH 6-8) 1.36 3.6 -36.34 2 3 1 29 213.345 6 ↓

Analogs

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

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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 6.71 -106.57 3 3 2 30 228.38 7 ↓
Hi High (pH 8-9.5) 1.74 5.55 -29.87 2 3 1 26 227.372 7 ↓
Mid Mid (pH 6-8) 1.74 4.66 -29.28 2 3 1 29 227.372 7 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1S)-1-cyclopropyl-N-ethyl-N'-me…

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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 6.73 -104.94 3 3 2 30 228.38 7 ↓
Hi High (pH 8-9.5) 1.74 5.91 -29.6 2 3 1 26 227.372 7 ↓
Mid Mid (pH 6-8) 1.74 6.91 -28.71 2 3 1 29 227.372 7 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-ethyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N'-ethyl-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) 0.83 2.89 -34.18 3 3 1 40 213.345 6 ↓
Mid Mid (pH 6-8) 0.83 4.77 -111.98 4 3 2 41 214.353 6 ↓
Mid Mid (pH 6-8) 0.83 4.44 -30.95 3 3 1 40 213.345 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-ethyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N'-ethyl-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) 0.83 3.22 -37.02 3 3 1 40 213.345 6 ↓
Mid Mid (pH 6-8) 0.83 4.84 -31.92 3 3 1 40 213.345 6 ↓
Mid Mid (pH 6-8) 0.83 5.18 -116.53 4 3 2 41 214.353 6 ↓

Analogs

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

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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 6.48 -103.73 3 3 2 30 228.38 7 ↓
Hi High (pH 8-9.5) 1.74 4.96 -30.4 2 3 1 26 227.372 7 ↓
Mid Mid (pH 6-8) 1.74 4.43 -36.59 2 3 1 29 227.372 7 ↓

Analogs

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

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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 6.21 -102.27 3 3 2 30 228.38 7 ↓
Hi High (pH 8-9.5) 1.74 5.29 -30.89 2 3 1 26 227.372 7 ↓
Mid Mid (pH 6-8) 1.74 6.68 -29.86 2 3 1 29 227.372 7 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[me…

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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) 0.84 2.25 -9.56 2 4 0 62 223.32 5 ↓
Mid Mid (pH 6-8) 0.84 4.29 -38.8 3 4 1 63 224.328 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[me…

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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) 0.84 2.17 -9.83 2 4 0 62 223.32 5 ↓
Mid Mid (pH 6-8) 0.84 4.27 -39.48 3 4 1 63 224.328 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethanol (1R)-1-cyclopropyl-2-[ethyl-[[(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) 1.32 4.03 -31.41 2 3 1 34 214.329 6 ↓
Hi High (pH 8-9.5) 1.32 1.71 -4.41 1 3 0 33 213.321 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethanol (1R)-1-cyclopropyl-2-[ethyl-[[(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) 1.32 4.39 -32.26 2 3 1 34 214.329 6 ↓
Hi High (pH 8-9.5) 1.32 2.19 -3.68 1 3 0 33 213.321 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethanol (1R)-1-cyclopropyl-2-[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) 0.94 3.98 -31.9 2 3 1 34 200.302 5 ↓
Hi High (pH 8-9.5) 0.94 1.65 -3.49 1 3 0 33 199.294 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethanol (1R)-1-cyclopropyl-2-[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) 0.94 3.64 -32.6 2 3 1 34 200.302 5 ↓
Hi High (pH 8-9.5) 0.94 1.21 -4.25 1 3 0 33 199.294 5 ↓

Analogs

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

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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 7.74 -106.49 3 3 2 30 242.407 8 ↓
Hi High (pH 8-9.5) 2.24 6.7 -29.28 2 3 1 26 241.399 8 ↓
Mid Mid (pH 6-8) 2.24 5.65 -35.48 2 3 1 29 241.399 8 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N'-methyl-N-propyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1S)-1-cyclopropyl-N'-methyl-N-p…

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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 7.76 -107.24 3 3 2 30 242.407 8 ↓
Hi High (pH 8-9.5) 2.24 6.62 -30.15 2 3 1 26 241.399 8 ↓
Mid Mid (pH 6-8) 2.24 5.76 -35.71 2 3 1 29 241.399 8 ↓

Analogs

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

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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 7.28 -102.85 3 3 2 30 242.407 8 ↓
Hi High (pH 8-9.5) 2.11 6.53 -28.27 2 3 1 26 241.399 8 ↓
Mid Mid (pH 6-8) 2.11 5.96 -27.77 2 3 1 29 241.399 8 ↓

Analogs

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

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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 7.4 -104.08 3 3 2 30 242.407 8 ↓
Hi High (pH 8-9.5) 2.11 6.6 -28.61 2 3 1 26 241.399 8 ↓
Mid Mid (pH 6-8) 2.11 7.64 -28.86 2 3 1 29 241.399 8 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-ethyl-N-propyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N'-ethyl-N-pr…

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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) 2.61 7.87 -106.93 3 3 2 30 256.434 9 ↓
Hi High (pH 8-9.5) 2.61 7.34 -28.13 2 3 1 26 255.426 9 ↓
Mid Mid (pH 6-8) 2.61 5.77 -30.51 2 3 1 29 255.426 9 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N'-ethyl-N-propyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1S)-1-cyclopropyl-N'-ethyl-N-pr…

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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) 2.61 8.09 -106.57 3 3 2 30 256.434 9 ↓
Hi High (pH 8-9.5) 2.61 7.29 -29.23 2 3 1 26 255.426 9 ↓
Mid Mid (pH 6-8) 2.61 5.37 -32.82 2 3 1 29 255.426 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-[ethyl-[[(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) 1.59 5.08 -36.94 2 4 1 49 252.382 7 ↓
Mid Mid (pH 6-8) 1.59 2.8 -4.44 1 4 0 48 251.374 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-[ethyl-[[(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) 1.59 6.24 -37.53 2 4 1 49 252.382 7 ↓
Mid Mid (pH 6-8) 1.59 4.26 -4.08 1 4 0 48 251.374 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-2-(isopropylamino)propanenitri (2R)-2-cyclopropyl-3-[ethyl-[[(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) 2.26 6.93 -34.91 2 4 1 49 280.436 8 ↓
Mid Mid (pH 6-8) 2.26 5.51 -4.06 1 4 0 48 279.428 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-2-(isopropylamino)propanenitri (2R)-2-cyclopropyl-3-[ethyl-[[(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) 2.26 7.13 -37.6 2 4 1 49 280.436 8 ↓
Mid Mid (pH 6-8) 2.26 5.52 -3.53 1 4 0 48 279.428 8 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[et…

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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) 1.22 2.92 -9.08 2 4 0 62 237.347 6 ↓
Mid Mid (pH 6-8) 1.22 4.86 -38.42 3 4 1 63 238.355 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[et…

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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) 1.22 2.59 -7.38 2 4 0 62 237.347 6 ↓
Mid Mid (pH 6-8) 1.22 4.24 -38.78 3 4 1 63 238.355 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.97 6.18 -37.61 2 4 1 49 266.409 8 ↓
Mid Mid (pH 6-8) 1.97 6.28 -5.98 1 4 0 48 265.401 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.97 6.38 -40.43 2 4 1 49 266.409 8 ↓
Mid Mid (pH 6-8) 1.97 5.04 -4.18 1 4 0 48 265.401 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[ethyl-[[(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) 2.47 6.93 -38.12 2 4 1 49 280.436 9 ↓
Mid Mid (pH 6-8) 2.47 7.04 -5.96 1 4 0 48 279.428 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[ethyl-[[(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) 2.47 7.14 -40.73 2 4 1 49 280.436 9 ↓
Mid Mid (pH 6-8) 2.47 5.8 -4.26 1 4 0 48 279.428 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 1.22 4.93 -39.03 2 4 1 49 238.355 6 ↓
Mid Mid (pH 6-8) 1.22 3.33 -9.23 1 4 0 48 237.347 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.22 4.36 -35.8 2 4 1 49 238.355 6 ↓
Mid Mid (pH 6-8) 1.22 3.44 -4.59 1 4 0 48 237.347 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitr (2S)-2-cyclopropyl-2-(isopropyla…

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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) 1.89 7.05 -35.79 2 4 1 49 266.409 7 ↓
Mid Mid (pH 6-8) 1.89 4.81 -5.98 1 4 0 48 265.401 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitr (2R)-2-cyclopropyl-2-(isopropyla…

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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) 1.89 6.58 -40.48 2 4 1 49 266.409 7 ↓
Mid Mid (pH 6-8) 1.89 6.4 -3.67 1 4 0 48 265.401 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.59 6.72 -35.67 2 4 1 49 252.382 7 ↓
Mid Mid (pH 6-8) 1.59 4.7 -7.44 1 4 0 48 251.374 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.59 6.66 -39.19 2 4 1 49 252.382 7 ↓
Mid Mid (pH 6-8) 1.59 5.99 -3.93 1 4 0 48 251.374 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[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) 2.09 7.14 -39.6 2 4 1 49 266.409 8 ↓
Mid Mid (pH 6-8) 2.09 4.92 -9.32 1 4 0 48 265.401 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[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) 2.09 7.42 -39.76 2 4 1 49 266.409 8 ↓
Mid Mid (pH 6-8) 2.09 6.75 -3.95 1 4 0 48 265.401 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanoic (2R)-2-cyclopropyl-2-(ethylamino…

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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) -0.55 7.77 -70.23 3 5 1 70 285.408 9 ↓
Hi High (pH 8-9.5) -0.55 6.63 -38.02 2 5 0 66 284.4 9 ↓
Mid Mid (pH 6-8) -0.55 5.85 -27.8 2 5 0 69 284.4 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanoic (2S)-2-cyclopropyl-2-(ethylamino…

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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) -0.55 7.53 -56.64 3 5 1 70 285.408 9 ↓
Hi High (pH 8-9.5) -0.55 6.63 -33.29 2 5 0 66 284.4 9 ↓
Mid Mid (pH 6-8) -0.55 6 -37.45 2 5 0 69 284.4 9 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanamide (2S)-2-amino-2-cyclopropyl-3-[et…

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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 1.9 -35.97 5 5 1 83 256.37 7 ↓
Hi High (pH 8-9.5) 0.16 0.57 -5.44 4 5 0 82 255.362 7 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propanamide (2S)-2-amino-2-cyclopropyl-3-[et…

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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 2.32 -36.14 5 5 1 83 256.37 7 ↓
Hi High (pH 8-9.5) 0.16 0.4 -6.18 4 5 0 82 255.362 7 ↓

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) 1.29 5.81 -30.59 3 5 1 66 271.381 8 ↓
Mid Mid (pH 6-8) 1.29 4.05 -4.83 2 5 0 65 270.373 8 ↓

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) 1.29 5.75 -30.3 3 5 1 66 271.381 8 ↓
Mid Mid (pH 6-8) 1.29 3.15 -4.52 2 5 0 65 270.373 8 ↓

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) 1.67 6.74 -30.33 3 5 1 66 285.408 9 ↓
Mid Mid (pH 6-8) 1.67 5.23 -35.89 3 5 1 66 285.408 9 ↓
Mid Mid (pH 6-8) 1.67 4.97 -4.68 2 5 0 65 284.4 9 ↓

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) 1.67 7.15 -30.01 3 5 1 66 285.408 9 ↓
Mid Mid (pH 6-8) 1.67 4.77 -38.23 3 5 1 66 285.408 9 ↓
Mid Mid (pH 6-8) 1.67 4.1 -4.39 2 5 0 65 284.4 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanamide (2R)-2-cyclopropyl-2-(ethylamino…

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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) 0.91 4.11 -34.85 4 5 1 69 284.424 9 ↓
Hi High (pH 8-9.5) 0.91 2.19 -6.09 3 5 0 68 283.416 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propanamide (2S)-2-cyclopropyl-2-(ethylamino…

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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) 0.91 3.65 -32.73 4 5 1 69 284.424 9 ↓
Hi High (pH 8-9.5) 0.91 2.28 -7.12 3 5 0 68 283.416 9 ↓

Parameters Provided:

ring.id = 244123
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 = 244123 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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