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Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[[(2S)-tetrahydropyran-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) 0.96 3.11 -34.85 3 3 1 40 213.345 5 ↓
Mid Mid (pH 6-8) 0.96 5.15 -115.14 4 3 2 41 214.353 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[[(2R)-tetrahydropyran-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) 0.96 3.14 -35.63 3 3 1 40 213.345 5 ↓
Mid Mid (pH 6-8) 0.96 5.21 -114.53 4 3 2 41 214.353 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N,N'-dimethyl-N'-[[(2S)-tetrahydropyran-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) 1.86 6.69 -109.25 3 3 2 30 228.38 6 ↓
Hi High (pH 8-9.5) 1.86 5.46 -30.26 2 3 1 26 227.372 6 ↓
Mid Mid (pH 6-8) 1.86 4.63 -30.97 2 3 1 29 227.372 6 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N,N'-dimethyl-N'-[[(2S)-tetrahydropyran-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) 1.86 6.95 -106.71 3 3 2 30 228.38 6 ↓
Hi High (pH 8-9.5) 1.86 5.73 -31.49 2 3 1 26 227.372 6 ↓
Mid Mid (pH 6-8) 1.86 4.98 -36.53 2 3 1 29 227.372 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl-[[(2S)-tetrahydropyran-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) 1.45 4.43 -33.66 2 3 1 34 214.329 5 ↓
Hi High (pH 8-9.5) 1.45 1.97 -3.63 1 3 0 33 213.321 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl-[[(2R)-tetrahydropyran-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) 1.45 4.69 -34.25 2 3 1 34 214.329 5 ↓
Hi High (pH 8-9.5) 1.45 2.23 -4.03 1 3 0 33 213.321 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[[(2S)-tetrahydropyran-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) 2.24 7.75 -106.16 3 3 2 30 242.407 7 ↓
Hi High (pH 8-9.5) 2.24 6.71 -29.68 2 3 1 26 241.399 7 ↓
Mid Mid (pH 6-8) 2.24 5.71 -34.7 2 3 1 29 241.399 7 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[[(2S)-tetrahydropyran-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) 2.24 7.79 -107.23 3 3 2 30 242.407 7 ↓
Hi High (pH 8-9.5) 2.24 6.65 -30.85 2 3 1 26 241.399 7 ↓
Mid Mid (pH 6-8) 2.24 5.81 -34.85 2 3 1 29 241.399 7 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N-propyl-N'-[[(2S)-tetrahydropyran-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) 2.74 8.25 -110.92 3 3 2 30 256.434 8 ↓
Hi High (pH 8-9.5) 2.74 7.87 -34.68 2 3 1 26 255.426 8 ↓
Mid Mid (pH 6-8) 2.74 6.33 -29.64 2 3 1 29 255.426 8 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N'-methyl-N-propyl-N'-[[(2S)-tetrahydropyran-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) 2.74 8.3 -110.24 3 3 2 30 256.434 8 ↓
Hi High (pH 8-9.5) 2.74 7.09 -33.3 2 3 1 26 255.426 8 ↓
Mid Mid (pH 6-8) 2.74 6.36 -30.75 2 3 1 29 255.426 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) 1.72 5.73 -40.01 2 4 1 49 252.382 6 ↓
Mid Mid (pH 6-8) 1.72 4.14 -8.53 1 4 0 48 251.374 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) 1.72 4.98 -36.98 2 4 1 49 252.382 6 ↓
Mid Mid (pH 6-8) 1.72 4.37 -4.39 1 4 0 48 251.374 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) 2.39 6.99 -39.65 2 4 1 49 280.436 7 ↓
Mid Mid (pH 6-8) 2.39 4.94 -6.01 1 4 0 48 279.428 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) 2.39 7.67 -40.74 2 4 1 49 280.436 7 ↓
Mid Mid (pH 6-8) 2.39 5.55 -3.58 1 4 0 48 279.428 7 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-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) 1.34 2.11 -6.77 2 4 0 62 237.347 5 ↓
Mid Mid (pH 6-8) 1.34 4.39 -37.76 3 4 1 63 238.355 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-[[(2R)-tetrahydropyran-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) 1.34 2.2 -6.84 2 4 0 62 237.347 5 ↓
Mid Mid (pH 6-8) 1.34 4.39 -37.02 3 4 1 63 238.355 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) 2.10 7.32 -36.64 2 4 1 49 266.409 7 ↓
Mid Mid (pH 6-8) 2.10 5.28 -7.15 1 4 0 48 265.401 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) 2.10 7.09 -41.04 2 4 1 49 266.409 7 ↓
Mid Mid (pH 6-8) 2.10 5.03 -4.05 1 4 0 48 265.401 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-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) 2.60 8.08 -37.22 2 4 1 49 280.436 8 ↓
Mid Mid (pH 6-8) 2.60 6.04 -7.25 1 4 0 48 279.428 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-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) 2.60 7.85 -41.61 2 4 1 49 280.436 8 ↓
Mid Mid (pH 6-8) 2.60 5.79 -4.09 1 4 0 48 279.428 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) -0.42 8.16 -73.84 3 5 1 70 285.408 8 ↓
Hi High (pH 8-9.5) -0.42 6.76 -40.95 2 5 0 66 284.4 8 ↓
Mid Mid (pH 6-8) -0.42 6.34 -27.68 2 5 0 69 284.4 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) -0.42 7.97 -66.07 3 5 1 70 285.408 8 ↓
Hi High (pH 8-9.5) -0.42 8.1 -29.59 2 5 0 66 284.4 8 ↓
Mid Mid (pH 6-8) -0.42 8.31 -34.8 2 5 0 69 284.4 8 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanamide (2S)-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) 0.29 1.32 -38.03 5 5 1 83 256.37 6 ↓
Hi High (pH 8-9.5) 0.29 -0.61 -9.41 4 5 0 82 255.362 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]propanamide (2S)-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) 0.29 1.6 -40.72 5 5 1 83 256.37 6 ↓
Hi High (pH 8-9.5) 0.29 -0.36 -6.14 4 5 0 82 255.362 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) 1.42 6.02 -32.73 3 5 1 66 271.381 7 ↓
Mid Mid (pH 6-8) 1.42 4.01 -4.66 2 5 0 65 270.373 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) 1.42 6.02 -32.84 3 5 1 66 271.381 7 ↓
Mid Mid (pH 6-8) 1.42 3.97 -4.91 2 5 0 65 270.373 7 ↓

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) 1.80 6.93 -32.47 3 5 1 66 285.408 8 ↓
Mid Mid (pH 6-8) 1.80 5 -39.43 3 5 1 66 285.408 8 ↓
Mid Mid (pH 6-8) 1.80 4.93 -4.42 2 5 0 65 284.4 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) 1.80 6.12 -33.79 3 5 1 66 285.408 8 ↓
Mid Mid (pH 6-8) 1.80 4.44 -36.88 3 5 1 66 285.408 8 ↓
Mid Mid (pH 6-8) 1.80 4.11 -4.45 2 5 0 65 284.4 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) 1.04 4.44 -38.6 4 5 1 69 284.424 8 ↓
Hi High (pH 8-9.5) 1.04 2.66 -6.83 3 5 0 68 283.416 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(2S)-tetrahydropyran-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) 1.04 4.91 -35.56 4 5 1 69 284.424 8 ↓
Hi High (pH 8-9.5) 1.04 2.91 -6.17 3 5 0 68 283.416 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-2-(propylamino)propanoic (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) 0.08 8.44 -59.6 3 5 1 70 299.435 9 ↓
Hi High (pH 8-9.5) 0.08 8.33 -40.65 2 5 0 66 298.427 9 ↓
Mid Mid (pH 6-8) 0.08 6.47 -28.05 2 5 0 69 298.427 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-2-(propylamino)propanoic (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) 0.08 8.73 -66.91 3 5 1 70 299.435 9 ↓
Hi High (pH 8-9.5) 0.08 8.86 -29.71 2 5 0 66 298.427 9 ↓
Mid Mid (pH 6-8) 0.08 9.06 -34.79 2 5 0 69 298.427 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanoic (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) -0.13 8.11 -58.14 3 5 1 70 299.435 8 ↓
Hi High (pH 8-9.5) -0.13 8.15 -28.86 2 5 0 66 298.427 8 ↓
Mid Mid (pH 6-8) -0.13 6.17 -30.74 2 5 0 69 298.427 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanoic (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) -0.13 8.56 -62.07 3 5 1 70 299.435 8 ↓
Hi High (pH 8-9.5) -0.13 7.65 -36.55 2 5 0 66 298.427 8 ↓
Mid Mid (pH 6-8) -0.13 6.46 -33.11 2 5 0 69 298.427 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) 2.17 7.19 -35.73 2 5 1 52 299.435 9 ↓
Hi High (pH 8-9.5) 2.17 5.16 -4.45 1 5 0 51 298.427 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) 2.17 7.87 -32.67 2 5 1 52 299.435 9 ↓
Hi High (pH 8-9.5) 2.17 5.8 -4.58 1 5 0 51 298.427 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanamide (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) 0.67 3.07 -30.72 4 5 1 69 270.397 7 ↓
Hi High (pH 8-9.5) 0.67 1.81 -7.05 3 5 0 68 269.389 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanamide (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) 0.67 3.8 -38.57 4 5 1 69 270.397 7 ↓
Hi High (pH 8-9.5) 0.67 1.53 -7.06 3 5 0 68 269.389 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-2-(propylamino)propanamide (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) 1.54 3.97 -35.01 4 5 1 69 298.451 9 ↓
Hi High (pH 8-9.5) 1.54 3.61 -6.67 3 5 0 68 297.443 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-2-(propylamino)propanamide (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) 1.54 5.39 -39.04 4 5 1 69 298.451 9 ↓
Hi High (pH 8-9.5) 1.54 3.11 -6.67 3 5 0 68 297.443 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanamide (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) 1.34 4.54 -38.92 4 5 1 69 298.451 8 ↓
Hi High (pH 8-9.5) 1.34 2.42 -6.6 3 5 0 68 297.443 8 ↓
Lo Low (pH 4.5-6) 1.34 4.65 -110.57 5 5 2 73 299.459 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanamide (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) 1.34 5.67 -36.28 4 5 1 69 298.451 8 ↓
Hi High (pH 8-9.5) 1.34 4.03 -5.38 3 5 0 68 297.443 8 ↓
Lo Low (pH 4.5-6) 1.34 4.22 -106.94 5 5 2 73 299.459 8 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanoic (2S)-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) -1.17 5.62 -70.42 4 5 1 81 257.354 6 ↓
Hi High (pH 8-9.5) -1.17 3.48 -51.05 2 5 -1 79 255.338 6 ↓
Mid Mid (pH 6-8) -1.17 6.03 -37.36 3 5 0 80 256.346 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]propanoic (2S)-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) -1.17 5.77 -66.64 4 5 1 81 257.354 6 ↓
Hi High (pH 8-9.5) -1.17 3.6 -47.8 2 5 -1 79 255.338 6 ↓
Mid Mid (pH 6-8) -1.17 6.01 -37.53 3 5 0 80 256.346 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanoic (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) -0.80 6.86 -61.89 3 5 1 70 271.381 7 ↓
Hi High (pH 8-9.5) -0.80 5.91 -31.19 2 5 0 66 270.373 7 ↓
Mid Mid (pH 6-8) -0.80 4.89 -30.5 2 5 0 69 270.373 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]propanoic (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) -0.80 7.21 -72.02 3 5 1 70 271.381 7 ↓
Hi High (pH 8-9.5) -0.80 6.26 -42.35 2 5 0 66 270.373 7 ↓
Mid Mid (pH 6-8) -0.80 5.29 -27.98 2 5 0 69 270.373 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) 1.80 6.08 -30.74 2 5 1 52 285.408 8 ↓
Hi High (pH 8-9.5) 1.80 5.11 -5.95 1 5 0 51 284.4 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) 1.80 7.4 -31.75 2 5 1 52 285.408 8 ↓
Hi High (pH 8-9.5) 1.80 3.96 -4.91 1 5 0 51 284.4 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) 2.17 8.06 -34.97 2 5 1 52 299.435 9 ↓
Mid Mid (pH 6-8) 2.17 6.29 -4.13 1 5 0 51 298.427 9 ↓

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) 2.17 8.39 -32.33 2 5 1 52 299.435 9 ↓
Mid Mid (pH 6-8) 2.17 6.42 -5.21 1 5 0 51 298.427 9 ↓

Parameters Provided:

ring.id = 244169
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 = 244169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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