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Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -0.30 1.57 -21.79 1 4 0 56 241.36 4 ↓
Lo Low (pH 4.5-6) -0.30 3.15 -52.08 2 4 1 57 242.368 4 ↓
Lo Low (pH 4.5-6) -0.30 1.86 -53.76 2 4 1 61 242.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -0.30 0.23 -16.9 1 4 0 56 241.36 4 ↓
Lo Low (pH 4.5-6) -0.30 3.38 -58.12 2 4 1 57 242.368 4 ↓
Lo Low (pH 4.5-6) -0.30 1.93 -53.37 2 4 1 61 242.368 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(1-…

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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) -0.68 -0.11 -14.98 2 4 0 70 227.333 3 ↓
Lo Low (pH 4.5-6) -0.68 0.63 -56.59 3 4 1 72 228.341 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-(1-…

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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) -0.68 -0.06 -16.75 2 4 0 70 227.333 3 ↓
Lo Low (pH 4.5-6) -0.68 0.32 -57.76 3 4 1 72 228.341 3 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)propanamide (2R)-2-amino-2-cyclopropyl-3-(1-…

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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) -1.73 -2.6 -53.22 5 5 1 91 246.356 4 ↓
Mid Mid (pH 6-8) -1.73 -3.03 -13.27 4 5 0 89 245.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)propanamide (2S)-2-amino-2-cyclopropyl-3-(1-…

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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) -1.73 -2.11 -66.59 5 5 1 91 246.356 4 ↓
Mid Mid (pH 6-8) -1.73 -2.38 -16.35 4 5 0 89 245.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)propanoic (2R)-2-amino-2-cyclopropyl-3-(1-…

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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) -3.19 1.23 -42.71 3 5 0 88 246.332 4 ↓
Hi High (pH 8-9.5) -3.19 0.55 -42.81 2 5 -1 86 245.324 4 ↓
Lo Low (pH 4.5-6) -3.19 2.97 -86.39 4 5 1 89 247.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)propanoic (2S)-2-amino-2-cyclopropyl-3-(1-…

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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) -3.19 0.91 -41.13 3 5 0 88 246.332 4 ↓
Hi High (pH 8-9.5) -3.19 0.55 -52.33 2 5 -1 86 245.324 4 ↓
Lo Low (pH 4.5-6) -3.19 2.63 -85.99 4 5 1 89 247.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) 0.37 2.78 -21.15 1 4 0 56 269.414 5 ↓
Lo Low (pH 4.5-6) 0.37 2.74 -51.76 2 4 1 61 270.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) 0.37 2.52 -16.52 1 4 0 56 269.414 5 ↓
Lo Low (pH 4.5-6) 0.37 2.68 -58.06 2 4 1 61 270.422 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) 0.08 2.44 -21.36 1 4 0 56 255.387 5 ↓
Lo Low (pH 4.5-6) 0.08 4.7 -53.31 2 4 1 61 256.395 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) 0.08 3.48 -14.96 1 4 0 56 255.387 5 ↓
Lo Low (pH 4.5-6) 0.08 2.72 -50.92 2 4 1 61 256.395 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(1-oxo-1,4-…

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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) 0.58 3.2 -21.48 1 4 0 56 269.414 6 ↓
Lo Low (pH 4.5-6) 0.58 5.47 -54.49 2 4 1 61 270.422 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(1-oxo-1,4-…

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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) 0.58 4.25 -15 1 4 0 56 269.414 6 ↓
Lo Low (pH 4.5-6) 0.58 3.48 -51.73 2 4 1 61 270.422 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) 0.66 4.28 -16.39 1 5 0 59 302.44 8 ↓
Mid Mid (pH 6-8) 0.66 5.48 -55.58 2 5 1 63 303.448 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) 0.66 5.03 -12.96 1 5 0 59 302.44 8 ↓
Mid Mid (pH 6-8) 0.66 5.96 -47.75 2 5 1 63 303.448 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -2.44 3.26 -50.56 2 5 0 77 274.386 6 ↓
Hi High (pH 8-9.5) -2.44 2.28 -59.42 1 5 -1 72 273.378 6 ↓
Lo Low (pH 4.5-6) -2.44 5.14 -88.71 3 5 1 78 275.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -2.44 5.15 -41.66 2 5 0 77 274.386 6 ↓
Hi High (pH 8-9.5) -2.44 4.2 -52.48 1 5 -1 72 273.378 6 ↓
Lo Low (pH 4.5-6) -2.44 4.85 -79.2 3 5 1 78 275.394 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) -0.60 0.75 -12.99 2 5 0 73 260.359 5 ↓
Mid Mid (pH 6-8) -0.60 1.16 -48.6 3 5 1 74 261.367 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) -0.60 1.35 -13.68 2 5 0 73 260.359 5 ↓
Mid Mid (pH 6-8) -0.60 1.66 -62.92 3 5 1 74 261.367 5 ↓

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) -0.22 1.21 -15.27 2 5 0 73 274.386 6 ↓
Mid Mid (pH 6-8) -0.22 2.09 -48.06 3 5 1 74 275.394 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) -0.22 2.29 -18.03 2 5 0 73 274.386 6 ↓
Mid Mid (pH 6-8) -0.22 2.58 -62.61 3 5 1 74 275.394 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) 1.03 5.75 -56.03 2 5 1 63 317.475 9 ↓
Mid Mid (pH 6-8) 1.03 4.65 -17.83 1 5 0 59 316.467 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) 1.03 5.56 -42.22 2 5 1 63 317.475 9 ↓
Mid Mid (pH 6-8) 1.03 4.11 -12.72 1 5 0 59 316.467 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -0.98 1.07 -60.82 4 5 1 80 274.41 6 ↓
Hi High (pH 8-9.5) -0.98 -0.14 -19.25 3 5 0 75 273.402 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -0.98 -0.59 -48.61 4 5 1 80 274.41 6 ↓
Hi High (pH 8-9.5) -0.98 -0.26 -16.86 3 5 0 75 273.402 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-(1-oxo-1,4-…

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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) -1.94 4.02 -50.65 2 5 0 77 288.413 7 ↓
Hi High (pH 8-9.5) -1.94 3.05 -59.67 1 5 -1 72 287.405 7 ↓
Lo Low (pH 4.5-6) -1.94 5.91 -89.72 3 5 1 78 289.421 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-(1-oxo-1,4-…

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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) -1.94 5.83 -42.11 2 5 0 77 288.413 7 ↓
Hi High (pH 8-9.5) -1.94 4.9 -52.62 1 5 -1 72 287.405 7 ↓
Lo Low (pH 4.5-6) -1.94 5.6 -79.95 3 5 1 78 289.421 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -2.15 3.4 -49.41 2 5 0 77 288.413 6 ↓
Hi High (pH 8-9.5) -2.15 3.05 -58.6 1 5 -1 72 287.405 6 ↓
Lo Low (pH 4.5-6) -2.15 4.92 -84.82 3 5 1 78 289.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -2.15 3.45 -38.73 2 5 0 77 288.413 6 ↓
Hi High (pH 8-9.5) -2.15 3.14 -52.46 1 5 -1 72 287.405 6 ↓
Lo Low (pH 4.5-6) -2.15 5.37 -75.51 3 5 1 78 289.421 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) 0.45 2.85 -12.79 1 5 0 59 302.44 7 ↓
Mid Mid (pH 6-8) 0.45 4.44 -42.71 2 5 1 63 303.448 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) 0.45 2.98 -12.74 1 5 0 59 302.44 7 ↓
Mid Mid (pH 6-8) 0.45 3.69 -45.12 2 5 1 63 303.448 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) 0.15 2.55 -12.89 1 5 0 59 288.413 7 ↓
Mid Mid (pH 6-8) 0.15 3.89 -43.89 2 5 1 63 289.421 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) 0.15 3.15 -13.2 1 5 0 59 288.413 7 ↓
Mid Mid (pH 6-8) 0.15 4.16 -57.73 2 5 1 63 289.421 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) 0.53 5 -55.34 2 5 1 63 303.448 8 ↓
Mid Mid (pH 6-8) 0.53 3.89 -17.87 1 5 0 59 302.44 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) 0.53 4.81 -41.9 2 5 1 63 303.448 8 ↓
Mid Mid (pH 6-8) 0.53 3.34 -12.85 1 5 0 59 302.44 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -1.35 -0.44 -61.19 4 5 1 80 260.383 5 ↓
Mid Mid (pH 6-8) -1.35 -2.42 -15.45 3 5 0 75 259.375 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -1.35 -0.57 -48.64 4 5 1 80 260.383 5 ↓
Mid Mid (pH 6-8) -1.35 -1.09 -18.11 3 5 0 75 259.375 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-(1-oxo-1,4-…

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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) -0.48 1.83 -61.88 4 5 1 80 288.437 7 ↓
Hi High (pH 8-9.5) -0.48 0.62 -19.27 3 5 0 75 287.429 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-(1-oxo-1,4-…

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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) -0.48 0.17 -49.18 4 5 1 80 288.437 7 ↓
Hi High (pH 8-9.5) -0.48 0.5 -16.9 3 5 0 75 287.429 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -0.68 1.82 -60.19 4 5 1 80 288.437 6 ↓
Hi High (pH 8-9.5) -0.68 -0.33 -15.69 3 5 0 75 287.429 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -0.68 0.01 -43.01 4 5 1 80 288.437 6 ↓
Hi High (pH 8-9.5) -0.68 -1.37 -19.65 3 5 0 75 287.429 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -2.82 2.46 -41.26 2 5 0 77 260.359 5 ↓
Hi High (pH 8-9.5) -2.82 0.75 -53.93 1 5 -1 72 259.351 5 ↓
Lo Low (pH 4.5-6) -2.82 4.22 -79.68 3 5 1 78 261.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)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) -2.82 2.48 -41.32 2 5 0 77 260.359 5 ↓
Hi High (pH 8-9.5) -2.82 1.13 -52.95 1 5 -1 72 259.351 5 ↓
Lo Low (pH 4.5-6) -2.82 4.22 -82.65 3 5 1 78 261.367 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) -0.22 2.05 -18.07 1 5 0 59 274.386 6 ↓
Mid Mid (pH 6-8) -0.22 3.24 -57.98 2 5 1 63 275.394 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) -0.22 1.53 -13.24 1 5 0 59 274.386 6 ↓
Mid Mid (pH 6-8) -0.22 3.07 -44.28 2 5 1 63 275.394 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) 0.15 2.96 -17.84 1 5 0 59 288.413 7 ↓
Mid Mid (pH 6-8) 0.15 4.07 -55.63 2 5 1 63 289.421 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) 0.15 2.41 -13.08 1 5 0 59 288.413 7 ↓
Mid Mid (pH 6-8) 0.15 3.88 -42.33 2 5 1 63 289.421 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) 0.83 5.71 -51.02 2 5 1 63 317.475 8 ↓
Mid Mid (pH 6-8) 0.83 5.66 -12.5 1 5 0 59 316.467 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) 0.83 5.25 -42.17 2 5 1 63 317.475 8 ↓
Mid Mid (pH 6-8) 0.83 4.6 -17.69 1 5 0 59 316.467 8 ↓

Parameters Provided:

ring.id = 248000
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 = 248000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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