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Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-(2-furylmet…

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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) 2.19 5.37 -8.27 1 3 0 49 236.34 6 ↓
Lo Low (pH 4.5-6) 2.19 6.26 -46 2 3 1 54 237.348 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-(2-furylmet…

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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) 2.19 5.05 -6.1 1 3 0 49 236.34 6 ↓
Lo Low (pH 4.5-6) 2.19 6.17 -39.72 2 3 1 54 237.348 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(2-furylmethylsulfanyl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-(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) 1.81 4.57 -11.13 2 3 0 63 222.313 5 ↓
Lo Low (pH 4.5-6) 1.81 4.86 -50.46 3 3 1 65 223.321 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(2-furylmethylsulfanyl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(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) 1.81 4.97 -9.56 2 3 0 63 222.313 5 ↓
Lo Low (pH 4.5-6) 1.81 5.23 -48.81 3 3 1 65 223.321 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(2-furylmet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 6.91 -8.41 1 3 0 49 264.394 8 ↓
Lo Low (pH 4.5-6) 3.07 7.87 -44.55 2 3 1 54 265.402 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(2-furylmet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 6.73 -5.9 1 3 0 49 264.394 8 ↓
Lo Low (pH 4.5-6) 3.07 7.74 -37.56 2 3 1 54 265.402 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(2-furylmethylsulfanyl)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) 2.56 6.15 -8.4 1 3 0 49 250.367 7 ↓
Lo Low (pH 4.5-6) 2.56 7.1 -43.82 2 3 1 54 251.375 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(2-furylmethylsulfanyl)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) 2.56 5.97 -5.99 1 3 0 49 250.367 7 ↓
Lo Low (pH 4.5-6) 2.56 6.99 -37.02 2 3 1 54 251.375 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-(2-furylmet…

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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) 2.86 6.47 -10.78 1 3 0 49 264.394 7 ↓
Lo Low (pH 4.5-6) 2.86 7.4 -43.18 2 3 1 54 265.402 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-(2-furylmet…

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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) 2.86 6.66 -5.9 1 3 0 49 264.394 7 ↓
Lo Low (pH 4.5-6) 2.86 7.6 -35.72 2 3 1 54 265.402 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) 3.14 7.31 -6.09 1 4 0 51 297.42 10 ↓
Mid Mid (pH 6-8) 3.14 8.38 -33.88 2 4 1 56 298.428 10 ↓

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) 3.14 7.46 -8.01 1 4 0 51 297.42 10 ↓
Mid Mid (pH 6-8) 3.14 8.68 -37.34 2 4 1 56 298.428 10 ↓

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) 2.27 5.87 -5.92 1 4 0 51 269.366 8 ↓
Mid Mid (pH 6-8) 2.27 7.17 -35.3 2 4 1 56 270.374 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) 2.27 6.65 -6.37 1 4 0 51 269.366 8 ↓
Mid Mid (pH 6-8) 2.27 7.15 -36.82 2 4 1 56 270.374 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(methylamino)propanoic (2S)-2-cyclopropyl-3-(2-furylmet…

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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) -0.33 6.62 -28.38 2 4 0 70 255.339 7 ↓
Hi High (pH 8-9.5) -0.33 5.39 -42.77 1 4 -1 65 254.331 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(methylamino)propanoic (2R)-2-cyclopropyl-3-(2-furylmet…

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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) -0.33 6.93 -37.89 2 4 0 70 255.339 7 ↓
Hi High (pH 8-9.5) -0.33 5.97 -47.33 1 4 -1 65 254.331 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(methylamino)propanamide (2S)-2-cyclopropyl-3-(2-furylmet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 3.15 -41.37 4 4 1 73 255.363 7 ↓
Mid Mid (pH 6-8) 1.13 2 -8.7 3 4 0 68 254.355 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(methylamino)propanamide (2R)-2-cyclopropyl-3-(2-furylmet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 3.5 -42.16 4 4 1 73 255.363 7 ↓
Mid Mid (pH 6-8) 1.13 2.35 -7.9 3 4 0 68 254.355 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(isopropylamino)propanamide (2S)-2-cyclopropyl-3-(2-furylmet…

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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) 1.81 4.77 -37.28 4 4 1 73 283.417 8 ↓
Hi High (pH 8-9.5) 1.81 2.48 -6.59 3 4 0 68 282.409 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(isopropylamino)propanamide (2R)-2-cyclopropyl-3-(2-furylmet…

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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) 1.81 5.03 -38.98 4 4 1 73 283.417 8 ↓
Hi High (pH 8-9.5) 1.81 3.78 -6.87 3 4 0 68 282.409 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) 3.31 9.39 -32.92 2 4 1 56 312.455 10 ↓
Mid Mid (pH 6-8) 3.31 8.26 -5.51 1 4 0 51 311.447 10 ↓

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) 3.31 9.07 -35.43 2 4 1 56 312.455 10 ↓
Mid Mid (pH 6-8) 3.31 7.61 -6.63 1 4 0 51 311.447 10 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-(2-furylmet…

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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 8.21 -26.52 2 4 0 70 283.393 9 ↓
Hi High (pH 8-9.5) 0.55 7.02 -43.5 1 4 -1 65 282.385 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-(2-furylmet…

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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 8.5 -34.94 2 4 0 70 283.393 9 ↓
Hi High (pH 8-9.5) 0.55 7.55 -48.31 1 4 -1 65 282.385 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-(2-furylmet…

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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) 2.01 4.73 -39.35 4 4 1 73 283.417 9 ↓
Hi High (pH 8-9.5) 2.01 3.68 -8.34 3 4 0 68 282.409 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-(2-furylmet…

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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) 2.01 5.07 -40.35 4 4 1 73 283.417 9 ↓
Hi High (pH 8-9.5) 2.01 3.97 -7.51 3 4 0 68 282.409 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(2-furylmethylsulfanyl)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) 1.51 3.96 -38.89 4 4 1 73 269.39 8 ↓
Hi High (pH 8-9.5) 1.51 2.92 -8.45 3 4 0 68 268.382 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(2-furylmethylsulfanyl)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) 1.51 4.31 -39.79 4 4 1 73 269.39 8 ↓
Hi High (pH 8-9.5) 1.51 3.21 -7.61 3 4 0 68 268.382 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) 1.89 5.53 -6.1 2 4 0 65 255.339 7 ↓
Mid Mid (pH 6-8) 1.89 5.8 -40.82 3 4 1 67 256.347 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) 1.89 5.18 -6.47 2 4 0 65 255.339 7 ↓
Mid Mid (pH 6-8) 1.89 5.46 -40.07 3 4 1 67 256.347 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) 3.52 8.46 -5.47 1 4 0 51 311.447 11 ↓
Mid Mid (pH 6-8) 3.52 9.31 -33.33 2 4 1 56 312.455 11 ↓

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) 3.52 9.22 -5.8 1 4 0 51 311.447 11 ↓
Mid Mid (pH 6-8) 3.52 9.61 -36.91 2 4 1 56 312.455 11 ↓

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) 3.02 7.69 -5.56 1 4 0 51 297.42 10 ↓
Mid Mid (pH 6-8) 3.02 8.93 -32.45 2 4 1 56 298.428 10 ↓

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) 3.02 8.45 -5.93 1 4 0 51 297.42 10 ↓
Mid Mid (pH 6-8) 3.02 8.9 -33.92 2 4 1 56 298.428 10 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(isopropylamino)propanoic (2S)-2-cyclopropyl-3-(2-furylmet…

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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) 0.34 8.13 -26.52 2 4 0 70 283.393 8 ↓
Hi High (pH 8-9.5) 0.34 6.81 -42 1 4 -1 65 282.385 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2-furylmethylsulfanyl)-2-(isopropylamino)propanoic (2R)-2-cyclopropyl-3-(2-furylmet…

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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) 0.34 7.88 -34.7 2 4 0 70 283.393 8 ↓
Hi High (pH 8-9.5) 0.34 6.4 -46.12 1 4 -1 65 282.385 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) 2.27 6.51 -6.24 2 4 0 65 269.366 8 ↓
Mid Mid (pH 6-8) 2.27 6.73 -40.21 3 4 1 67 270.374 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) 2.27 6.08 -5.76 2 4 0 65 269.366 8 ↓
Mid Mid (pH 6-8) 2.27 6.38 -39.49 3 4 1 67 270.374 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) 2.64 6.56 -6.17 1 4 0 51 283.393 9 ↓
Mid Mid (pH 6-8) 2.64 7.62 -33.55 2 4 1 56 284.401 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) 2.64 6.7 -8.12 1 4 0 51 283.393 9 ↓
Mid Mid (pH 6-8) 2.64 7.92 -36.86 2 4 1 56 284.401 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(2-furylmethylsulfanyl)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) 0.04 7.45 -26.68 2 4 0 70 269.366 8 ↓
Hi High (pH 8-9.5) 0.04 6.26 -43.24 1 4 -1 65 268.358 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(2-furylmethylsulfanyl)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) 0.04 7.74 -35.69 2 4 0 70 269.366 8 ↓
Hi High (pH 8-9.5) 0.04 6.78 -48.04 1 4 -1 65 268.358 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) 2.64 7.33 -5.84 1 4 0 51 283.393 9 ↓
Mid Mid (pH 6-8) 2.64 8.08 -36.33 2 4 1 56 284.401 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) 2.64 6.84 -6.15 1 4 0 51 283.393 9 ↓
Mid Mid (pH 6-8) 2.64 8.1 -34.73 2 4 1 56 284.401 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) 2.94 6.13 -5.16 1 4 0 51 297.42 9 ↓
Mid Mid (pH 6-8) 2.94 8.14 -32.21 2 4 1 56 298.428 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 2.94 7.23 -7.48 1 4 0 51 297.42 9 ↓
Mid Mid (pH 6-8) 2.94 8.14 -34.82 2 4 1 56 298.428 9 ↓

Parameters Provided:

ring.id = 252377
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 = 252377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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