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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) 0.73 2.2 -10.43 1 6 0 79 238.32 5 ↓
Lo Low (pH 4.5-6) 0.73 3.44 -52.27 2 6 1 84 239.328 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) 0.73 2.35 -10.45 1 6 0 79 238.32 5 ↓
Lo Low (pH 4.5-6) 0.73 3.26 -53.35 2 6 1 84 239.328 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1-methyltetrazol-5-yl)sulfanyl-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) 0.36 2.1 -11.33 2 6 0 93 224.293 4 ↓
Lo Low (pH 4.5-6) 0.36 2.37 -57.07 3 6 1 95 225.301 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1-methyltetrazol-5-yl)sulfanyl-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) 0.36 2.04 -11.12 2 6 0 93 224.293 4 ↓
Lo Low (pH 4.5-6) 0.36 2.33 -56.92 3 6 1 95 225.301 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(1-methyltetrazol-5-yl)sulfanyl-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(1-methylte…

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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) 1.61 3.86 -10.04 1 6 0 79 266.374 7 ↓
Lo Low (pH 4.5-6) 1.61 5.05 -50.32 2 6 1 84 267.382 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(1-methyltetrazol-5-yl)sulfanyl-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(1-methylte…

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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) 1.61 3.82 -12.47 1 6 0 79 266.374 7 ↓
Lo Low (pH 4.5-6) 1.61 4.82 -51.06 2 6 1 84 267.382 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.11 3.11 -10.22 1 6 0 79 252.347 6 ↓
Lo Low (pH 4.5-6) 1.11 4.29 -49.59 2 6 1 84 253.355 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.11 3.06 -12.49 1 6 0 79 252.347 6 ↓
Lo Low (pH 4.5-6) 1.11 4.06 -50.36 2 6 1 84 253.355 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 3.7 -11 1 6 0 79 266.374 6 ↓
Lo Low (pH 4.5-6) 1.41 4.49 -49.76 2 6 1 84 267.382 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 3.62 -11.46 1 6 0 79 266.374 6 ↓
Lo Low (pH 4.5-6) 1.41 4.53 -50.46 2 6 1 84 267.382 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) 1.69 5 -11.33 1 7 0 82 299.4 9 ↓
Mid Mid (pH 6-8) 1.69 5.46 -46.1 2 7 1 87 300.408 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) 1.69 4.56 -10.59 1 7 0 82 299.4 9 ↓
Mid Mid (pH 6-8) 1.69 5.77 -45.84 2 7 1 87 300.408 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) 0.81 2.97 -12.53 1 7 0 82 271.346 7 ↓
Mid Mid (pH 6-8) 0.81 4.27 -48.62 2 7 1 87 272.354 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) 0.81 3.74 -12.2 1 7 0 82 271.346 7 ↓
Mid Mid (pH 6-8) 0.81 4.24 -49.83 2 7 1 87 272.354 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) -1.78 3.71 -40.2 2 7 0 100 257.319 6 ↓
Hi High (pH 8-9.5) -1.78 2.49 -45.81 1 7 -1 96 256.311 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) -1.78 4.02 -38.05 2 7 0 100 257.319 6 ↓
Hi High (pH 8-9.5) -1.78 3.06 -42.19 1 7 -1 96 256.311 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) -0.32 0.24 -54.04 4 7 1 103 257.343 6 ↓
Mid Mid (pH 6-8) -0.32 -0.78 -13.21 3 7 0 99 256.335 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) -0.32 0.6 -53.45 4 7 1 103 257.343 6 ↓
Mid Mid (pH 6-8) -0.32 -0.61 -12.8 3 7 0 99 256.335 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) 0.35 1.77 -49.1 4 7 1 103 285.397 7 ↓
Hi High (pH 8-9.5) 0.35 -0.42 -12.57 3 7 0 99 284.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) 0.35 2.12 -49.72 4 7 1 103 285.397 7 ↓
Hi High (pH 8-9.5) 0.35 0.59 -12.34 3 7 0 99 284.389 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) 1.86 5.21 -9.36 1 7 0 82 313.427 9 ↓
Mid Mid (pH 6-8) 1.86 6.15 -42.75 2 7 1 87 314.435 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) 1.86 4.71 -9.45 1 7 0 82 313.427 9 ↓
Mid Mid (pH 6-8) 1.86 5.76 -45 2 7 1 87 314.435 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(1-methyltetrazol-5-yl)sulfanyl-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-(1-methylte…

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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) -0.91 5.3 -38.22 2 7 0 100 285.373 8 ↓
Hi High (pH 8-9.5) -0.91 4.12 -46.64 1 7 -1 96 284.365 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(1-methyltetrazol-5-yl)sulfanyl-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-(1-methylte…

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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) -0.91 5.58 -33.52 2 7 0 100 285.373 8 ↓
Hi High (pH 8-9.5) -0.91 4.39 -43.91 1 7 -1 96 284.365 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(1-methyltetrazol-5-yl)sulfanyl-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-(1-methylte…

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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 1.67 -51.47 4 7 1 103 285.397 8 ↓
Mid Mid (pH 6-8) 0.56 0.97 -13.03 3 7 0 99 284.389 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(1-methyltetrazol-5-yl)sulfanyl-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-(1-methylte…

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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 2.17 -51.32 4 7 1 103 285.397 8 ↓
Mid Mid (pH 6-8) 0.56 1.07 -12.36 3 7 0 99 284.389 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) 0.06 0.91 -50.78 4 7 1 103 271.37 7 ↓
Mid Mid (pH 6-8) 0.06 0.22 -13.08 3 7 0 99 270.362 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) 0.06 1.4 -50.61 4 7 1 103 271.37 7 ↓
Mid Mid (pH 6-8) 0.06 0.31 -12.41 3 7 0 99 270.362 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) 0.44 2.62 -12.7 2 7 0 96 257.319 6 ↓
Lo Low (pH 4.5-6) 0.44 2.88 -53.87 3 7 1 98 258.327 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) 0.44 2.63 -12.22 2 7 0 96 257.319 6 ↓
Lo Low (pH 4.5-6) 0.44 2.84 -54.01 3 7 1 98 258.327 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) 2.07 6.06 -12.15 1 7 0 82 313.427 10 ↓
Mid Mid (pH 6-8) 2.07 6.39 -45.5 2 7 1 87 314.435 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) 2.07 6.32 -11.81 1 7 0 82 313.427 10 ↓
Mid Mid (pH 6-8) 2.07 6.7 -45.28 2 7 1 87 314.435 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) 1.56 5.29 -12.22 1 7 0 82 299.4 9 ↓
Mid Mid (pH 6-8) 1.56 5.96 -46.64 2 7 1 87 300.408 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) 1.56 5.55 -11.79 1 7 0 82 299.4 9 ↓
Mid Mid (pH 6-8) 1.56 5.99 -46.41 2 7 1 87 300.408 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) -1.11 4.13 -40.16 2 7 0 100 285.373 7 ↓
Hi High (pH 8-9.5) -1.11 4.12 -50.28 1 7 -1 96 284.365 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) -1.11 4.71 -33.03 2 7 0 100 285.373 7 ↓
Hi High (pH 8-9.5) -1.11 4.16 -43.32 1 7 -1 96 284.365 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) 0.81 3.61 -11.98 2 7 0 96 271.346 7 ↓
Mid Mid (pH 6-8) 0.81 3.81 -53.14 3 7 1 98 272.354 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) 0.81 3.5 -12.49 2 7 0 96 271.346 7 ↓
Mid Mid (pH 6-8) 0.81 3.77 -53.46 3 7 1 98 272.354 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) 1.19 4.36 -12.41 1 7 0 82 285.373 8 ↓
Mid Mid (pH 6-8) 1.19 4.7 -45.55 2 7 1 87 286.381 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) 1.19 4.62 -11.99 1 7 0 82 285.373 8 ↓
Mid Mid (pH 6-8) 1.19 5.01 -45.33 2 7 1 87 286.381 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) -1.41 4.54 -38.16 2 7 0 100 271.346 7 ↓
Hi High (pH 8-9.5) -1.41 3.36 -46.43 1 7 -1 96 270.338 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanyl-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) -1.41 4.82 -34.1 2 7 0 100 271.346 7 ↓
Hi High (pH 8-9.5) -1.41 3.64 -43.73 1 7 -1 96 270.338 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) 1.19 4.42 -12.38 1 7 0 82 285.373 8 ↓
Mid Mid (pH 6-8) 1.19 5.17 -49.31 2 7 1 87 286.381 8 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 4.59 -11.92 1 7 0 82 285.373 8 ↓
Mid Mid (pH 6-8) 1.19 5.13 -49.46 2 7 1 87 286.381 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) 1.48 3.23 -11.53 1 7 0 82 299.4 8 ↓
Mid Mid (pH 6-8) 1.48 5.21 -43.37 2 7 1 87 300.408 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) 1.48 4.23 -9.84 1 7 0 82 299.4 8 ↓
Mid Mid (pH 6-8) 1.48 5.21 -43.44 2 7 1 87 300.408 8 ↓

Parameters Provided:

ring.id = 252946
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 = 252946 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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