UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(diethylamino)propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 1.96 6.7 -39.53 2 3 1 40 222.356 7 ↓
Hi High (pH 8-9.5) 1.96 3.88 -3.02 1 3 0 39 221.348 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(diethylamino)propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 1.96 5.89 -34.39 2 3 1 40 222.356 7 ↓
Hi High (pH 8-9.5) 1.96 6.02 -4.58 1 3 0 39 221.348 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[isopropyl(methyl)amino]propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 1.88 7.3 -36.22 2 3 1 40 222.356 6 ↓
Hi High (pH 8-9.5) 1.88 5.31 -5.98 1 3 0 39 221.348 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[isopropyl(methyl)amino]propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 1.88 6.71 -32.94 2 3 1 40 222.356 6 ↓
Hi High (pH 8-9.5) 1.88 4.58 -3.95 1 3 0 39 221.348 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(dimethylamino)propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 1.21 4.96 -38.93 2 3 1 40 194.302 5 ↓
Hi High (pH 8-9.5) 1.21 3.87 -6.17 1 3 0 39 193.294 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(dimethylamino)propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 1.21 4.85 -38.42 2 3 1 40 194.302 5 ↓
Hi High (pH 8-9.5) 1.21 2.86 -3.67 1 3 0 39 193.294 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[methyl(propyl)amino]propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 2.08 7.54 -38.27 2 3 1 40 222.356 7 ↓
Hi High (pH 8-9.5) 2.08 4.06 -5.59 1 3 0 39 221.348 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[methyl(propyl)amino]propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 2.08 6.93 -34.99 2 3 1 40 222.356 7 ↓
Hi High (pH 8-9.5) 2.08 4.92 -4 1 3 0 39 221.348 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[ethyl(methyl)amino]propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 1.58 6.77 -37.77 2 3 1 40 208.329 6 ↓
Hi High (pH 8-9.5) 1.58 3.32 -5.59 1 3 0 39 207.321 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[ethyl(methyl)amino]propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 1.58 6.17 -34.59 2 3 1 40 208.329 6 ↓
Hi High (pH 8-9.5) 1.58 4.17 -4.02 1 3 0 39 207.321 6 ↓

Analogs

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Popular Name: (2S)-3-tert-butoxy-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2S)-3-tert-butoxy-2-cyclopropyl…

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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) 2.35 5.17 -6.28 1 3 0 45 222.332 6 ↓
Mid Mid (pH 6-8) 2.35 6.33 -41.5 2 3 1 50 223.34 6 ↓

Analogs

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Popular Name: (2R)-3-tert-butoxy-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2R)-3-tert-butoxy-2-cyclopropyl…

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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) 2.35 5.13 -4.73 1 3 0 45 222.332 6 ↓
Mid Mid (pH 6-8) 2.35 6.28 -42.57 2 3 1 50 223.34 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-isobutoxy-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 2.28 5.63 -6.22 1 3 0 45 222.332 7 ↓
Mid Mid (pH 6-8) 2.28 6.72 -41.98 2 3 1 50 223.34 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-isobutoxy-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 2.28 5.37 -4.73 1 3 0 45 222.332 7 ↓
Mid Mid (pH 6-8) 2.28 6.51 -43.24 2 3 1 50 223.34 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-isopropoxy-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 1.90 4.73 -6.15 1 3 0 45 208.305 6 ↓
Mid Mid (pH 6-8) 1.90 5.98 -42.2 2 3 1 50 209.313 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-isopropoxy-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 1.90 4.76 -5 1 3 0 45 208.305 6 ↓
Mid Mid (pH 6-8) 1.90 5.9 -43.06 2 3 1 50 209.313 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethoxy)propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 0.96 3.37 -9.52 1 4 0 54 224.304 8 ↓
Lo Low (pH 4.5-6) 0.96 4.53 -44.51 2 4 1 59 225.312 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethoxy)propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 0.96 3.23 -6.12 1 4 0 54 224.304 8 ↓
Lo Low (pH 4.5-6) 0.96 4.37 -43.93 2 4 1 59 225.312 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-methoxy-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 1.16 3.18 -6.48 1 3 0 45 180.251 5 ↓
Lo Low (pH 4.5-6) 1.16 4.33 -41.44 2 3 1 50 181.259 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-methoxy-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 1.16 3.04 -5.05 1 3 0 45 180.251 5 ↓
Lo Low (pH 4.5-6) 1.16 4.18 -42.7 2 3 1 50 181.259 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-ethoxy-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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 4.15 -6.43 1 3 0 45 194.278 6 ↓
Mid Mid (pH 6-8) 1.54 5.31 -41.85 2 3 1 50 195.286 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-ethoxy-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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 4 -4.95 1 3 0 45 194.278 6 ↓
Mid Mid (pH 6-8) 1.54 5.14 -42.86 2 3 1 50 195.286 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-propoxy-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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 4.94 -6.28 1 3 0 45 208.305 7 ↓
Mid Mid (pH 6-8) 2.04 6.1 -41.91 2 3 1 50 209.313 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-propoxy-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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 4.8 -4.76 1 3 0 45 208.305 7 ↓
Mid Mid (pH 6-8) 2.04 5.94 -42.91 2 3 1 50 209.313 7 ↓

Analogs

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Popular Name: (2S)-3-butoxy-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2S)-3-butoxy-2-cyclopropyl-2-(c…

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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) 2.60 5.72 -6.29 1 3 0 45 222.332 8 ↓
Mid Mid (pH 6-8) 2.60 6.88 -42.11 2 3 1 50 223.34 8 ↓

Analogs

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Popular Name: (2R)-3-butoxy-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2R)-3-butoxy-2-cyclopropyl-2-(c…

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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) 2.60 5.58 -4.81 1 3 0 45 222.332 8 ↓
Mid Mid (pH 6-8) 2.60 6.72 -43.16 2 3 1 50 223.34 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[(1R)-1-methylpropoxy]propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 2.40 5.43 -6.34 1 3 0 45 222.332 7 ↓
Mid Mid (pH 6-8) 2.40 6.6 -42.34 2 3 1 50 223.34 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[(1S)-1-methylpropoxy]propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 2.40 5.58 -6.18 1 3 0 45 222.332 7 ↓
Mid Mid (pH 6-8) 2.40 6.74 -41.76 2 3 1 50 223.34 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[(1R)-1-methylpropoxy]propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 2.40 5.58 -4.69 1 3 0 45 222.332 7 ↓
Mid Mid (pH 6-8) 2.40 6.72 -42.99 2 3 1 50 223.34 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[(1S)-1-methylpropoxy]propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 2.40 5.44 -4.77 1 3 0 45 222.332 7 ↓
Mid Mid (pH 6-8) 2.40 6.58 -43.39 2 3 1 50 223.34 7 ↓

Analogs

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Popular Name: (2S)-3-butylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2S)-3-butylsulfanyl-2-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.08 -3.54 1 2 0 36 238.4 8 ↓
Mid Mid (pH 6-8) 3.14 8.24 -33.29 2 2 1 40 239.408 8 ↓

Analogs

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Popular Name: (2R)-3-butylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2R)-3-butylsulfanyl-2-cycloprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.09 -5.02 1 2 0 36 238.4 8 ↓
Mid Mid (pH 6-8) 3.14 8.25 -38.64 2 2 1 40 239.408 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-isobutylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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 6.86 -3.42 1 2 0 36 238.4 7 ↓
Mid Mid (pH 6-8) 2.82 7.8 -33.6 2 2 1 40 239.408 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-isobutylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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 6.91 -4.91 1 2 0 36 238.4 7 ↓
Mid Mid (pH 6-8) 2.82 8.05 -38.63 2 2 1 40 239.408 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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 4.58 -4.68 1 3 0 45 240.372 8 ↓
Lo Low (pH 4.5-6) 1.69 5.75 -35.4 2 3 1 50 241.38 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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 4.6 -5.59 1 3 0 45 240.372 8 ↓
Lo Low (pH 4.5-6) 1.69 5.75 -40.2 2 3 1 50 241.38 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 1.07 2.26 -5.55 2 3 0 56 226.345 7 ↓
Lo Low (pH 4.5-6) 1.07 3.39 -36.86 3 3 1 61 227.353 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 1.07 2.27 -6.2 2 3 0 56 226.345 7 ↓
Lo Low (pH 4.5-6) 1.07 3.45 -39.59 3 3 1 61 227.353 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-ethylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 2.08 5.5 -3.73 1 2 0 36 210.346 6 ↓
Mid Mid (pH 6-8) 2.08 6.67 -32.85 2 2 1 40 211.354 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-ethylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 2.08 5.51 -5.3 1 2 0 36 210.346 6 ↓
Mid Mid (pH 6-8) 2.08 6.67 -38.36 2 2 1 40 211.354 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[(1R)-1-methylpropyl]sulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 6.86 -3.47 1 2 0 36 238.4 7 ↓
Mid Mid (pH 6-8) 2.94 8.03 -33.04 2 2 1 40 239.408 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[(1S)-1-methylpropyl]sulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 6.85 -3.49 1 2 0 36 238.4 7 ↓
Mid Mid (pH 6-8) 2.94 8.02 -33.06 2 2 1 40 239.408 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[(1R)-1-methylpropyl]sulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 6.89 -4.94 1 2 0 36 238.4 7 ↓
Mid Mid (pH 6-8) 2.94 8.04 -38.65 2 2 1 40 239.408 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[(1S)-1-methylpropyl]sulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 6.86 -4.88 1 2 0 36 238.4 7 ↓
Mid Mid (pH 6-8) 2.94 8.02 -38.31 2 2 1 40 239.408 7 ↓

Analogs

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Popular Name: (2S)-3-tert-butylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2S)-3-tert-butylsulfanyl-2-cycl…

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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) 2.89 6.63 -3.46 1 2 0 36 238.4 6 ↓
Mid Mid (pH 6-8) 2.89 7.8 -32.77 2 2 1 40 239.408 6 ↓

Analogs

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Popular Name: (2R)-3-tert-butylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2R)-3-tert-butylsulfanyl-2-cycl…

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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) 2.89 6.66 -5.03 1 2 0 36 238.4 6 ↓
Mid Mid (pH 6-8) 2.89 7.82 -38.36 2 2 1 40 239.408 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-propylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 2.58 6.29 -3.57 1 2 0 36 224.373 7 ↓
Mid Mid (pH 6-8) 2.58 7.46 -33.07 2 2 1 40 225.381 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-propylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 2.58 6.31 -5.03 1 2 0 36 224.373 7 ↓
Mid Mid (pH 6-8) 2.58 7.47 -38.41 2 2 1 40 225.381 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-isopropylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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 6.13 -3.44 1 2 0 36 224.373 6 ↓
Mid Mid (pH 6-8) 2.44 7.07 -33.06 2 2 1 40 225.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-isopropylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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 6.18 -5.05 1 2 0 36 224.373 6 ↓
Mid Mid (pH 6-8) 2.44 7.33 -38.56 2 2 1 40 225.381 6 ↓

Parameters Provided:

ring.id = 245924
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 = 245924 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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