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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-tetrahydropyran-4-yl-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 1.59 -43.4 3 3 1 40 199.318 4 ↓
Mid Mid (pH 6-8) 0.45 3.64 -115.55 4 3 2 41 200.326 4 ↓
Mid Mid (pH 6-8) 0.45 4.03 -32.05 3 3 1 40 199.318 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N'-methyl-N'-tetrahydropyran-4-yl-ethane-1,2-diamine (1S)-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 1.99 -43.75 3 3 1 40 199.318 4 ↓
Mid Mid (pH 6-8) 0.45 3.62 -35.67 3 3 1 40 199.318 4 ↓
Mid Mid (pH 6-8) 0.45 3.9 -116.84 4 3 2 41 200.326 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N,N'-dimethyl-N'-tetrahydropyran-4-yl-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 5.48 -114.54 3 3 2 30 214.353 5 ↓
Hi High (pH 8-9.5) 1.36 4.22 -32.01 2 3 1 26 213.345 5 ↓
Mid Mid (pH 6-8) 1.36 3.53 -34.4 2 3 1 29 213.345 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N,N'-dimethyl-N'-tetrahydropyran-4-yl-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 5.47 -115.02 3 3 2 30 214.353 5 ↓
Hi High (pH 8-9.5) 1.36 4.55 -32.02 2 3 1 26 213.345 5 ↓
Mid Mid (pH 6-8) 1.36 5.33 -35.21 2 3 1 29 213.345 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-N'-methyl-N'-tetrahydropyran-4-yl-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 6.22 -110.08 3 3 2 30 228.38 6 ↓
Mid Mid (pH 6-8) 1.74 4.04 -36.47 2 3 1 29 227.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-N'-methyl-N'-tetrahydropyran-4-yl-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 6.59 -111 3 3 2 30 228.38 6 ↓
Mid Mid (pH 6-8) 1.74 4.67 -36.64 2 3 1 29 227.372 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)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 3.25 -42.87 3 4 1 63 224.328 4 ↓
Mid Mid (pH 6-8) 0.84 1.25 -7.01 2 4 0 62 223.32 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]propanenitrile (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) 0.84 4.29 -39.82 3 4 1 63 224.328 4 ↓
Mid Mid (pH 6-8) 0.84 2.32 -7.94 2 4 0 62 223.32 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl(tetrahydropyran-4-yl)amino]ethanol (1R)-1-cyclopropyl-2-[methyl(tet…

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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 3.49 -35.53 2 3 1 34 200.302 4 ↓
Hi High (pH 8-9.5) 0.94 1.21 -3.24 1 3 0 33 199.294 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-[methyl(tetrahydropyran-4-yl)amino]ethanol (1S)-1-cyclopropyl-2-[methyl(tet…

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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 3.76 -35.61 2 3 1 34 200.302 4 ↓
Hi High (pH 8-9.5) 0.94 1.49 -3.15 1 3 0 33 199.294 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-methyl-N-propyl-N'-tetrahydropyran-4-yl-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 6.97 -111.9 3 3 2 30 242.407 7 ↓
Hi High (pH 8-9.5) 2.24 5.87 -35.56 2 3 1 26 241.399 7 ↓
Mid Mid (pH 6-8) 2.24 4.81 -37.29 2 3 1 29 241.399 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N'-methyl-N-propyl-N'-tetrahydropyran-4-yl-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 7.35 -112.87 3 3 2 30 242.407 7 ↓
Hi High (pH 8-9.5) 2.24 7.15 -32.73 2 3 1 26 241.399 7 ↓
Mid Mid (pH 6-8) 2.24 5.44 -37.4 2 3 1 29 241.399 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl(tetrahydropyran-4-yl)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 4.54 -41.6 2 4 1 49 238.355 5 ↓
Mid Mid (pH 6-8) 1.22 2.56 -5.28 1 4 0 48 237.347 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl(tetrahydropyran-4-yl)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 5 -38.44 2 4 1 49 238.355 5 ↓
Mid Mid (pH 6-8) 1.22 2.63 -6.45 1 4 0 48 237.347 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl(tetrahydropyran-4-yl)amino]propanenitrile (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 6.29 -40.52 2 4 1 49 266.409 6 ↓
Mid Mid (pH 6-8) 1.89 4.08 -6.9 1 4 0 48 265.401 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl(tetrahydropyran-4-yl)amino]propanenitrile (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 5.8 -40.79 2 4 1 49 266.409 6 ↓
Mid Mid (pH 6-8) 1.89 3.78 -6.72 1 4 0 48 265.401 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl(tetrahydropyran-4-yl)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 5.97 -40.33 2 4 1 49 252.382 6 ↓
Mid Mid (pH 6-8) 1.59 3.74 -7.06 1 4 0 48 251.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl(tetrahydropyran-4-yl)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 5.9 -43.23 2 4 1 49 252.382 6 ↓
Mid Mid (pH 6-8) 1.59 3.96 -4.3 1 4 0 48 251.374 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[methyl(tet…

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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 6.73 -40.94 2 4 1 49 266.409 7 ↓
Mid Mid (pH 6-8) 2.09 4.5 -7.1 1 4 0 48 265.401 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[methyl(tet…

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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 6.66 -43.84 2 4 1 49 266.409 7 ↓
Mid Mid (pH 6-8) 2.09 4.71 -4.31 1 4 0 48 265.401 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) 2.17 7.45 -36.58 2 5 1 52 299.435 9 ↓
Hi High (pH 8-9.5) 2.17 5.82 -4.09 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 6.48 -35.83 2 5 1 52 299.435 9 ↓
Hi High (pH 8-9.5) 2.17 6.49 -4.4 1 5 0 51 298.427 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl(tetrahydropyran-4-yl)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) -0.93 6.85 -70.21 3 5 1 70 271.381 7 ↓
Hi High (pH 8-9.5) -0.93 5.9 -38.28 2 5 0 66 270.373 7 ↓
Mid Mid (pH 6-8) -0.93 4.41 -33.58 2 5 0 69 270.373 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl(tetrahydropyran-4-yl)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) -0.93 6.47 -62.22 3 5 1 70 271.381 7 ↓
Hi High (pH 8-9.5) -0.93 5.45 -31.61 2 5 0 66 270.373 7 ↓
Mid Mid (pH 6-8) -0.93 6.6 -33.8 2 5 0 69 270.373 7 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)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) -0.21 0.37 -35.92 5 5 1 83 242.343 5 ↓
Hi High (pH 8-9.5) -0.21 -1.65 -6.1 4 5 0 82 241.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]propanamide (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) -0.21 0.18 -35.5 5 5 1 83 242.343 5 ↓
Hi High (pH 8-9.5) -0.21 -0.97 -7.37 4 5 0 82 241.335 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 4.08 -34.91 3 5 1 66 257.354 6 ↓
Mid Mid (pH 6-8) 0.92 2.27 -4.76 2 5 0 65 256.346 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) 0.92 4.01 -36.28 3 5 1 66 257.354 6 ↓
Mid Mid (pH 6-8) 0.92 2.7 -4.47 2 5 0 65 256.346 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 5.08 -34.57 3 5 1 66 271.381 7 ↓
Mid Mid (pH 6-8) 1.29 3.17 -4.65 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) 1.29 4.95 -36 3 5 1 66 271.381 7 ↓
Mid Mid (pH 6-8) 1.29 3.64 -4.23 2 5 0 65 270.373 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl(tetrahydropyran-4-yl)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) 0.54 1.58 -36.63 4 5 1 69 270.397 7 ↓
Hi High (pH 8-9.5) 0.54 1.21 -6.59 3 5 0 68 269.389 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl(tetrahydropyran-4-yl)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) 0.54 2.44 -37.96 4 5 1 69 270.397 7 ↓
Hi High (pH 8-9.5) 0.54 1.12 -6.61 3 5 0 68 269.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-[methyl(tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.43 7.23 -61.97 3 5 1 70 285.408 8 ↓
Hi High (pH 8-9.5) -0.43 7.17 -42.05 2 5 0 66 284.4 8 ↓
Mid Mid (pH 6-8) -0.43 5.27 -31.58 2 5 0 69 284.4 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-[methyl(tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.43 7.23 -63.07 3 5 1 70 285.408 8 ↓
Hi High (pH 8-9.5) -0.43 6.21 -31.57 2 5 0 66 284.4 8 ↓
Mid Mid (pH 6-8) -0.43 7.35 -33.84 2 5 0 69 284.4 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl(tetrahydropyran-4-yl)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) -0.63 6.55 -65.76 3 5 1 70 285.408 7 ↓
Hi High (pH 8-9.5) -0.63 6.62 -32.4 2 5 0 66 284.4 7 ↓
Mid Mid (pH 6-8) -0.63 4.68 -29.66 2 5 0 69 284.4 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl(tetrahydropyran-4-yl)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) -0.63 7.08 -71.38 3 5 1 70 285.408 7 ↓
Hi High (pH 8-9.5) -0.63 5.75 -32.59 2 5 0 66 284.4 7 ↓
Mid Mid (pH 6-8) -0.63 4.89 -26.94 2 5 0 69 284.4 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) 1.97 6.13 -30.15 2 5 1 52 299.435 8 ↓
Hi High (pH 8-9.5) 1.97 3.59 -4.77 1 5 0 51 298.427 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) 1.97 7.3 -33.74 2 5 1 52 299.435 8 ↓
Hi High (pH 8-9.5) 1.97 6.35 -4.21 1 5 0 51 298.427 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) 1.67 5.93 -37.81 2 5 1 52 285.408 8 ↓
Hi High (pH 8-9.5) 1.67 3.92 -4.86 1 5 0 51 284.4 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) 1.67 6.05 -35.13 2 5 1 52 285.408 8 ↓
Hi High (pH 8-9.5) 1.67 4.21 -4.86 1 5 0 51 284.4 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) 2.04 6.67 -39.08 2 5 1 52 299.435 9 ↓
Hi High (pH 8-9.5) 2.04 5.13 -5.65 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) 2.04 7.98 -34.19 2 5 1 52 299.435 9 ↓
Hi High (pH 8-9.5) 2.04 5.73 -4.15 1 5 0 51 298.427 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl(tetrahydropyran-4-yl)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) 0.16 0.7 -32.31 4 5 1 69 256.37 6 ↓
Hi High (pH 8-9.5) 0.16 -0.38 -5.94 3 5 0 68 255.362 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl(tetrahydropyran-4-yl)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) 0.16 1.59 -34.94 4 5 1 69 256.37 6 ↓
Hi High (pH 8-9.5) 0.16 -0.87 -7.32 3 5 0 68 255.362 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-[methyl(tet…

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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 3.81 -40.22 4 5 1 69 284.424 8 ↓
Hi High (pH 8-9.5) 1.04 2.2 -6.4 3 5 0 68 283.416 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-[methyl(tet…

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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 3.21 -38.39 4 5 1 69 284.424 8 ↓
Hi High (pH 8-9.5) 1.04 1.88 -6.67 3 5 0 68 283.416 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl(tetrahydropyran-4-yl)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) 0.83 3.34 -40.54 4 5 1 69 284.424 7 ↓
Hi High (pH 8-9.5) 0.83 1.33 -6.1 3 5 0 68 283.416 7 ↓
Lo Low (pH 4.5-6) 0.83 2.59 -111.38 5 5 2 73 285.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl(tetrahydropyran-4-yl)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) 0.83 3.43 -39.88 4 5 1 69 284.424 7 ↓
Hi High (pH 8-9.5) 0.83 2.29 -5.96 3 5 0 68 283.416 7 ↓
Lo Low (pH 4.5-6) 0.83 4.37 -116.72 5 5 2 73 285.432 7 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)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) -1.68 4.37 -79.36 4 5 1 81 243.327 5 ↓
Hi High (pH 8-9.5) -1.68 2.2 -45.82 2 5 -1 79 241.311 5 ↓
Mid Mid (pH 6-8) -1.68 4.12 -48.23 3 5 0 80 242.319 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl(tetrahydropyran-4-yl)amino]propanoic (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) -1.68 4.74 -78.46 4 5 1 81 243.327 5 ↓
Hi High (pH 8-9.5) -1.68 2.49 -48.31 2 5 -1 79 241.311 5 ↓
Mid Mid (pH 6-8) -1.68 2.54 -34.31 3 5 0 80 242.319 5 ↓

Parameters Provided:

ring.id = 243845
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 = 243845 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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