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Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1,1-dioxo-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) -0.27 -0.54 -15.83 2 5 0 87 243.332 3 ↓
Lo Low (pH 4.5-6) -0.27 -0.19 -64.34 3 5 1 89 244.34 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1,1-dioxo-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) -0.27 -0.61 -15.79 2 5 0 87 243.332 3 ↓
Lo Low (pH 4.5-6) -0.27 -0.72 -65.43 3 5 1 89 244.34 3 ↓

Analogs

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

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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) 0.10 0.02 -17.08 1 5 0 73 257.359 4 ↓
Lo Low (pH 4.5-6) 0.10 1.36 -57.78 2 5 1 78 258.367 4 ↓

Analogs

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

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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) 0.10 1.59 -14.42 1 5 0 73 257.359 4 ↓
Lo Low (pH 4.5-6) 0.10 0.88 -60.04 2 5 1 78 258.367 4 ↓

Analogs

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

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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) 0.78 1.26 -14.47 1 5 0 73 285.413 5 ↓
Lo Low (pH 4.5-6) 0.78 1.79 -58.06 2 5 1 78 286.421 5 ↓

Analogs

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

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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) 0.78 3.03 -13.93 1 5 0 73 285.413 5 ↓
Lo Low (pH 4.5-6) 0.78 1.64 -58.6 2 5 1 78 286.421 5 ↓

Analogs

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

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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 0.82 -17.28 1 5 0 73 271.386 5 ↓
Lo Low (pH 4.5-6) 0.48 2.19 -55.52 2 5 1 78 272.394 5 ↓

Analogs

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

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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 1.47 -13.97 1 5 0 73 271.386 5 ↓
Lo Low (pH 4.5-6) 0.48 2.17 -57.2 2 5 1 78 272.394 5 ↓

Analogs

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

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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 1.58 -17.49 1 5 0 73 285.413 6 ↓
Lo Low (pH 4.5-6) 0.98 2.95 -56.29 2 5 1 78 286.421 6 ↓

Analogs

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

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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 3.22 -14.22 1 5 0 73 285.413 6 ↓
Lo Low (pH 4.5-6) 0.98 2.41 -58.18 2 5 1 78 286.421 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) 1.06 4.07 -13.1 1 6 0 76 318.439 8 ↓
Mid Mid (pH 6-8) 1.06 3.12 -53.18 2 6 1 80 319.447 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) 1.06 3.15 -13.28 1 6 0 76 318.439 8 ↓
Mid Mid (pH 6-8) 1.06 3.51 -51.73 2 6 1 80 319.447 8 ↓

Analogs

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

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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 2.13 -41.97 2 6 0 94 290.385 6 ↓
Hi High (pH 8-9.5) -2.04 3.17 -47.16 1 6 -1 90 289.377 6 ↓
Lo Low (pH 4.5-6) -2.04 3.91 -86.53 3 6 1 95 291.393 6 ↓

Analogs

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

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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 2.62 -40.79 2 6 0 94 290.385 6 ↓
Hi High (pH 8-9.5) -2.04 1.26 -50.25 1 6 -1 90 289.377 6 ↓
Lo Low (pH 4.5-6) -2.04 4.34 -91.18 3 6 1 95 291.393 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1,1-dioxo-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) -1.32 -3.36 -62.14 5 6 1 108 262.355 4 ↓
Mid Mid (pH 6-8) -1.32 -3.72 -14.92 4 6 0 106 261.347 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1,1-dioxo-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) -1.32 -3.45 -54.69 5 6 1 108 262.355 4 ↓
Mid Mid (pH 6-8) -1.32 -3.62 -15.06 4 6 0 106 261.347 4 ↓

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) -0.20 -0.76 -11.68 2 6 0 90 276.358 5 ↓
Mid Mid (pH 6-8) -0.20 0.11 -57.39 3 6 1 91 277.366 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) -0.20 -0.21 -14.26 2 6 0 90 276.358 5 ↓
Mid Mid (pH 6-8) -0.20 0.1 -57.94 3 6 1 91 277.366 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) 0.18 0.64 -13.66 2 6 0 90 290.385 6 ↓
Mid Mid (pH 6-8) 0.18 1.04 -56.84 3 6 1 91 291.393 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) 0.18 1.3 -12.61 2 6 0 90 290.385 6 ↓
Mid Mid (pH 6-8) 0.18 1.03 -57.44 3 6 1 91 291.393 6 ↓

Analogs

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

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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) -0.57 -2.19 -57.24 4 6 1 97 290.409 6 ↓
Hi High (pH 8-9.5) -0.57 -0.38 -15.58 3 6 0 93 289.401 6 ↓

Analogs

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

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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) -0.57 -1.65 -56.68 4 6 1 97 290.409 6 ↓
Hi High (pH 8-9.5) -0.57 -1.1 -14.82 3 6 0 93 289.401 6 ↓

Analogs

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

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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 2.9 -41.38 2 6 0 94 304.412 7 ↓
Hi High (pH 8-9.5) -1.54 3.94 -47.34 1 6 -1 90 303.404 7 ↓
Lo Low (pH 4.5-6) -1.54 4.67 -86.63 3 6 1 95 305.42 7 ↓

Analogs

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

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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 3.37 -40.79 2 6 0 94 304.412 7 ↓
Hi High (pH 8-9.5) -1.54 2.02 -50.39 1 6 -1 90 303.404 7 ↓
Lo Low (pH 4.5-6) -1.54 5.1 -91.92 3 6 1 95 305.42 7 ↓

Analogs

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

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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 2.33 -40.27 2 6 0 94 304.412 6 ↓
Hi High (pH 8-9.5) -1.74 2.33 -46.15 1 6 -1 90 303.404 6 ↓
Lo Low (pH 4.5-6) -1.74 3.96 -76.07 3 6 1 95 305.42 6 ↓

Analogs

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

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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 2.46 -42.04 2 6 0 94 304.412 6 ↓
Hi High (pH 8-9.5) -1.74 2.1 -50.41 1 6 -1 90 303.404 6 ↓
Lo Low (pH 4.5-6) -1.74 4.05 -84.42 3 6 1 95 305.42 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) 0.85 2.23 -11.98 1 6 0 76 318.439 7 ↓
Mid Mid (pH 6-8) 0.85 3.39 -48.32 2 6 1 80 319.447 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) 0.85 1.6 -13.37 1 6 0 76 318.439 7 ↓
Mid Mid (pH 6-8) 0.85 2.75 -50.3 2 6 1 80 319.447 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) 0.56 1.56 -13.51 1 6 0 76 304.412 7 ↓
Mid Mid (pH 6-8) 0.56 2.85 -52.21 2 6 1 80 305.42 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) 0.56 2.12 -12.44 1 6 0 76 304.412 7 ↓
Mid Mid (pH 6-8) 0.56 3.15 -53.48 2 6 1 80 305.42 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) 0.93 2.8 -12.35 1 6 0 76 318.439 8 ↓
Mid Mid (pH 6-8) 0.93 3.95 -51.2 2 6 1 80 319.447 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) 0.93 2.3 -12.54 1 6 0 76 318.439 8 ↓
Mid Mid (pH 6-8) 0.93 3.77 -49.69 2 6 1 80 319.447 8 ↓

Analogs

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

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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) -0.95 -2.94 -60.27 4 6 1 97 276.382 5 ↓
Mid Mid (pH 6-8) -0.95 -1.23 -15.89 3 6 0 93 275.374 5 ↓

Analogs

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

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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) -0.95 -2.46 -59.92 4 6 1 97 276.382 5 ↓
Mid Mid (pH 6-8) -0.95 -1.94 -15.14 3 6 0 93 275.374 5 ↓

Analogs

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

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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) -0.07 -1.43 -57.78 4 6 1 97 304.436 7 ↓
Hi High (pH 8-9.5) -0.07 0.39 -15.66 3 6 0 93 303.428 7 ↓

Analogs

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

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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) -0.07 -0.9 -57.38 4 6 1 97 304.436 7 ↓
Hi High (pH 8-9.5) -0.07 -0.33 -14.91 3 6 0 93 303.428 7 ↓

Analogs

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

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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) -0.28 -0.5 -53.99 4 6 1 97 304.436 6 ↓
Hi High (pH 8-9.5) -0.28 -1.18 -14.46 3 6 0 93 303.428 6 ↓

Analogs

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

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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) -0.28 -0.6 -55.08 4 6 1 97 304.436 6 ↓
Hi High (pH 8-9.5) -0.28 0.01 -14.74 3 6 0 93 303.428 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1,1-dioxo-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) -2.79 0.24 -47.17 3 6 0 105 262.331 4 ↓
Hi High (pH 8-9.5) -2.79 0.3 -48.9 2 6 -1 104 261.323 4 ↓
Lo Low (pH 4.5-6) -2.79 1.91 -93.52 4 6 1 106 263.339 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1,1-dioxo-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) -2.79 -0.13 -46.52 3 6 0 105 262.331 4 ↓
Hi High (pH 8-9.5) -2.79 -0.48 -50.31 2 6 -1 104 261.323 4 ↓
Lo Low (pH 4.5-6) -2.79 1.57 -94.48 4 6 1 106 263.339 4 ↓

Analogs

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

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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) -2.42 1.56 -44.73 2 6 0 94 276.358 5 ↓
Hi High (pH 8-9.5) -2.42 0.95 -46.82 1 6 -1 90 275.35 5 ↓
Lo Low (pH 4.5-6) -2.42 3.24 -90.06 3 6 1 95 277.366 5 ↓

Analogs

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

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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) -2.42 1.8 -42.66 2 6 0 94 276.358 5 ↓
Hi High (pH 8-9.5) -2.42 0.4 -48.19 1 6 -1 90 275.35 5 ↓
Lo Low (pH 4.5-6) -2.42 3.54 -93.96 3 6 1 95 277.366 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) 0.18 1 -12.68 1 6 0 76 290.385 6 ↓
Mid Mid (pH 6-8) 0.18 2.24 -53.75 2 6 1 80 291.393 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) 0.18 1.61 -12.71 1 6 0 76 290.385 6 ↓
Mid Mid (pH 6-8) 0.18 1.92 -52.75 2 6 1 80 291.393 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) 0.56 1.88 -12.52 1 6 0 76 304.412 7 ↓
Mid Mid (pH 6-8) 0.56 3.02 -51.54 2 6 1 80 305.42 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) 0.56 1.37 -12.69 1 6 0 76 304.412 7 ↓
Mid Mid (pH 6-8) 0.56 2.84 -50.24 2 6 1 80 305.42 7 ↓

Parameters Provided:

ring.id = 247102
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 = 247102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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