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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 1.71 4.11 -8.1 1 3 0 45 240.372 5 ↓
Lo Low (pH 4.5-6) 1.71 5.4 -44.59 2 3 1 50 241.38 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 1.71 4.08 -4.77 1 3 0 45 240.372 5 ↓
Lo Low (pH 4.5-6) 1.71 5.38 -39.7 2 3 1 50 241.38 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-tetrahydropyran-4-ylsulfanyl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-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) 1.34 3.57 -8.1 2 3 0 59 226.345 4 ↓
Lo Low (pH 4.5-6) 1.34 3.87 -48.28 3 3 1 61 227.353 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-tetrahydropyran-4-ylsulfanyl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-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) 1.34 3.97 -8.8 2 3 0 59 226.345 4 ↓
Lo Low (pH 4.5-6) 1.34 4.25 -48.55 3 3 1 61 227.353 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-tetrahydropyran-4-ylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(propylamin…

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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) 2.59 5.79 -7.69 1 3 0 45 268.426 7 ↓
Lo Low (pH 4.5-6) 2.59 6.98 -43.11 2 3 1 50 269.434 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-tetrahydropyran-4-ylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(propylamin…

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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) 2.59 5.74 -4.59 1 3 0 45 268.426 7 ↓
Lo Low (pH 4.5-6) 2.59 6.76 -37.48 2 3 1 50 269.434 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 2.09 5.03 -7.88 1 3 0 45 254.399 6 ↓
Lo Low (pH 4.5-6) 2.09 6.22 -42.51 2 3 1 50 255.407 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 2.09 4.99 -4.66 1 3 0 45 254.399 6 ↓
Lo Low (pH 4.5-6) 2.09 6 -36.91 2 3 1 50 255.407 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 2.38 5.53 -7.69 1 3 0 45 268.426 6 ↓
Lo Low (pH 4.5-6) 2.38 6.53 -41.73 2 3 1 50 269.434 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 2.38 5.67 -4.68 1 3 0 45 268.426 6 ↓
Lo Low (pH 4.5-6) 2.38 6.54 -36.06 2 3 1 50 269.434 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) 2.67 6.92 -4.63 1 4 0 48 301.452 9 ↓
Mid Mid (pH 6-8) 2.67 7.39 -33.42 2 4 1 52 302.46 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) 2.67 6.48 -6.55 1 4 0 48 301.452 9 ↓
Mid Mid (pH 6-8) 2.67 7.71 -37.12 2 4 1 52 302.46 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) 1.79 5.4 -4.7 1 4 0 48 273.398 7 ↓
Mid Mid (pH 6-8) 1.79 6.6 -36.2 2 4 1 52 274.406 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) 1.79 5.68 -4.84 1 4 0 48 273.398 7 ↓
Mid Mid (pH 6-8) 1.79 6.64 -35.39 2 4 1 52 274.406 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-tetrahydropyran-4-ylsulfanyl-propanoic (2S)-2-cyclopropyl-2-(methylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.81 5.98 -34.71 2 4 0 66 259.371 6 ↓
Hi High (pH 8-9.5) -0.81 4.8 -47.89 1 4 -1 61 258.363 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-tetrahydropyran-4-ylsulfanyl-propanoic (2R)-2-cyclopropyl-2-(methylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.81 5.96 -36.53 2 4 0 66 259.371 6 ↓
Hi High (pH 8-9.5) -0.81 4.71 -49.31 1 4 -1 61 258.363 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 0.66 2.25 -43.51 4 4 1 69 259.395 6 ↓
Mid Mid (pH 6-8) 0.66 1.8 -6 3 4 0 64 258.387 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 0.66 2.49 -42.51 4 4 1 69 259.395 6 ↓
Mid Mid (pH 6-8) 0.66 2.03 -7.41 3 4 0 64 258.387 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-tetrahydropyran-4-ylsulfanyl-propanamide (2S)-2-cyclopropyl-2-(isopropyla…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 3.79 -37.19 4 4 1 69 287.449 7 ↓
Hi High (pH 8-9.5) 1.33 2.79 -6.84 3 4 0 64 286.441 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-tetrahydropyran-4-ylsulfanyl-propanamide (2R)-2-cyclopropyl-2-(isopropyla…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 4.07 -39 4 4 1 69 287.449 7 ↓
Hi High (pH 8-9.5) 1.33 2.52 -6.24 3 4 0 64 286.441 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) 2.84 8.45 -31.25 2 4 1 52 316.487 9 ↓
Mid Mid (pH 6-8) 2.84 7.29 -4.15 1 4 0 48 315.479 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) 2.84 8.09 -33.5 2 4 1 52 316.487 9 ↓
Mid Mid (pH 6-8) 2.84 7.41 -4.35 1 4 0 48 315.479 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-tetrahydropyran-4-ylsulfanyl-propanoic (2S)-2-cyclopropyl-2-(propylamin…

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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 7.24 -26.4 2 4 0 66 287.425 8 ↓
Hi High (pH 8-9.5) 0.07 6.03 -42.35 1 4 -1 61 286.417 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-tetrahydropyran-4-ylsulfanyl-propanoic (2R)-2-cyclopropyl-2-(propylamin…

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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 7.51 -33.64 2 4 0 66 287.425 8 ↓
Hi High (pH 8-9.5) 0.07 6.34 -50.57 1 4 -1 61 286.417 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-tetrahydropyran-4-ylsulfanyl-propanamide (2S)-2-cyclopropyl-2-(propylamin…

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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) 1.53 3.76 -39.3 4 4 1 69 287.449 8 ↓
Hi High (pH 8-9.5) 1.53 2.71 -6.94 3 4 0 64 286.441 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-tetrahydropyran-4-ylsulfanyl-propanamide (2R)-2-cyclopropyl-2-(propylamin…

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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) 1.53 4.11 -40.5 4 4 1 69 287.449 8 ↓
Hi High (pH 8-9.5) 1.53 3.03 -6.21 3 4 0 64 286.441 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 1.03 3 -38.8 4 4 1 69 273.422 7 ↓
Hi High (pH 8-9.5) 1.03 1.94 -7.07 3 4 0 64 272.414 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-tetrahydropyran-4-ylsulfanyl-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) 1.03 3.35 -39.92 4 4 1 69 273.422 7 ↓
Hi High (pH 8-9.5) 1.03 2.28 -6.24 3 4 0 64 272.414 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) 1.41 4.61 -4.91 2 4 0 62 259.371 6 ↓
Mid Mid (pH 6-8) 1.41 4.82 -39.61 3 4 1 63 260.379 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) 1.41 4.51 -4.74 2 4 0 62 259.371 6 ↓
Mid Mid (pH 6-8) 1.41 4.78 -40.47 3 4 1 63 260.379 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) 3.04 8.65 -33.82 2 4 1 52 316.487 10 ↓
Mid Mid (pH 6-8) 3.04 7.99 -4.25 1 4 0 48 315.479 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) 3.04 8.68 -33.18 2 4 1 52 316.487 10 ↓
Mid Mid (pH 6-8) 3.04 8.25 -4.4 1 4 0 48 315.479 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) 2.54 7.21 -4.38 1 4 0 48 301.452 9 ↓
Mid Mid (pH 6-8) 2.54 7.9 -33.56 2 4 1 52 302.46 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) 2.54 7.49 -4.49 1 4 0 48 301.452 9 ↓
Mid Mid (pH 6-8) 2.54 7.93 -32.81 2 4 1 52 302.46 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-tetrahydropyran-4-ylsulfanyl-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) -0.14 6.9 -26.12 2 4 0 66 287.425 7 ↓
Hi High (pH 8-9.5) -0.14 5.47 -45.83 1 4 -1 61 286.417 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-tetrahydropyran-4-ylsulfanyl-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) -0.14 6.92 -34.4 2 4 0 66 287.425 7 ↓
Hi High (pH 8-9.5) -0.14 6.18 -46.2 1 4 -1 61 286.417 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) 1.79 5.54 -4.68 2 4 0 62 273.398 7 ↓
Mid Mid (pH 6-8) 1.79 5.75 -39 3 4 1 63 274.406 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) 1.79 5.43 -4.53 2 4 0 62 273.398 7 ↓
Mid Mid (pH 6-8) 1.79 5.7 -39.91 3 4 1 63 274.406 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) 2.16 6.17 -4.78 1 4 0 48 287.425 8 ↓
Mid Mid (pH 6-8) 2.16 6.97 -34 2 4 1 52 288.433 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) 2.16 5.72 -6.66 1 4 0 48 287.425 8 ↓
Mid Mid (pH 6-8) 2.16 7 -33.36 2 4 1 52 288.433 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-tetrahydropyran-4-ylsulfanyl-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) -0.43 6.48 -26.46 2 4 0 66 273.398 7 ↓
Hi High (pH 8-9.5) -0.43 5.27 -42.12 1 4 -1 61 272.39 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-tetrahydropyran-4-ylsulfanyl-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) -0.43 6.75 -34.33 2 4 0 66 273.398 7 ↓
Hi High (pH 8-9.5) -0.43 5.58 -50.27 1 4 -1 61 272.39 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) 2.16 6.36 -4.41 1 4 0 48 287.425 8 ↓
Mid Mid (pH 6-8) 2.16 7.56 -34.85 2 4 1 52 288.433 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) 2.16 6.52 -4.69 1 4 0 48 287.425 8 ↓
Mid Mid (pH 6-8) 2.16 7.51 -35.71 2 4 1 52 288.433 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) 2.46 6.21 -4.34 1 4 0 48 301.452 8 ↓
Mid Mid (pH 6-8) 2.46 7.2 -31.88 2 4 1 52 302.46 8 ↓

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) 2.46 6.1 -5.57 1 4 0 48 301.452 8 ↓
Mid Mid (pH 6-8) 2.46 7.28 -36.08 2 4 1 52 302.46 8 ↓

Parameters Provided:

ring.id = 253983
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 = 253983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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