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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-2-isopropyl-5-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2R,5R)-2-isopropyl-5-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) 2.71 7.09 -32.24 3 4 1 58 237.371 4 ↓
Mid Mid (pH 6-8) 2.71 6.92 -28.04 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-2-isopropyl-5-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2R,5S)-2-isopropyl-5-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) 2.71 7.29 -34.79 3 4 1 58 237.371 4 ↓
Mid Mid (pH 6-8) 2.71 7.14 -29.62 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5R)-2-isopropyl-5-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2S,5R)-2-isopropyl-5-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) 2.71 6.98 -36.16 3 4 1 58 237.371 4 ↓
Mid Mid (pH 6-8) 2.71 6.83 -29.77 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-2-isopropyl-5-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2S,5S)-2-isopropyl-5-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) 2.71 6.77 -35.75 3 4 1 58 237.371 4 ↓
Mid Mid (pH 6-8) 2.71 6.62 -29.35 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine N-(4H-1,2,4-triazol-3-ylmethyl)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) 0.96 4.74 -35.96 3 4 1 58 181.263 3 ↓
Hi High (pH 8-9.5) 0.96 4.56 -31.02 2 4 0 56 180.255 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-3,3,5-trimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,5S)-3,3,5-trimethyl-N-(4H-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) 1.62 6.21 -37.44 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) 1.62 6.04 -30.93 2 4 0 56 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-3,3,5-trimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,5R)-3,3,5-trimethyl-N-(4H-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) 1.62 6.17 -37.3 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) 1.62 5.99 -30.79 2 4 0 56 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-3,3,5-trimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,5S)-3,3,5-trimethyl-N-(4H-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) 1.62 6.17 -37.31 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) 1.62 5.99 -30.79 2 4 0 56 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-3,3,5-trimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,5R)-3,3,5-trimethyl-N-(4H-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) 1.62 6.21 -37.4 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) 1.62 6.04 -31.07 2 4 0 56 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,1-dimethylpropyl)-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine 4-(1,1-dimethylpropyl)-N-(4H-1,2…

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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) 2.39 7.44 -36.3 3 4 1 58 251.398 5 ↓
Mid Mid (pH 6-8) 2.39 7.28 -31.32 2 4 0 56 250.39 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine 4-methyl-N-(4H-1,2,4-triazol-3-y…

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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 5.35 -36.59 3 4 1 58 195.29 3 ↓
Hi High (pH 8-9.5) 0.73 5.17 -31.25 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine 4-ethyl-N-(4H-1,2,4-triazol-3-yl…

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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) 1.42 6.2 -35.72 3 4 1 58 209.317 4 ↓
Hi High (pH 8-9.5) 1.42 6.01 -31.15 2 4 0 56 208.309 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine 4-tert-butyl-N-(4H-1,2,4-triazol…

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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) 2.06 6.95 -36.33 3 4 1 58 237.371 4 ↓
Hi High (pH 8-9.5) 2.06 6.77 -31.12 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,2R)-2-methyl-N-(4H-1,2,4-tri…

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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) 1.20 5.21 -35.62 3 4 1 58 195.29 3 ↓
Mid Mid (pH 6-8) 1.20 5.05 -30.41 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,2S)-2-methyl-N-(4H-1,2,4-tri…

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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) 1.20 5.4 -35.05 3 4 1 58 195.29 3 ↓
Mid Mid (pH 6-8) 1.20 5.25 -29.98 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2R)-2-methyl-N-(4H-1,2,4-tri…

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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) 1.20 5.4 -35.05 3 4 1 58 195.29 3 ↓
Mid Mid (pH 6-8) 1.20 5.25 -30 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2S)-2-methyl-N-(4H-1,2,4-tri…

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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) 1.20 5.21 -35.63 3 4 1 58 195.29 3 ↓
Mid Mid (pH 6-8) 1.20 5.05 -30.53 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-tert-butyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,2S)-2-tert-butyl-N-(4H-1,2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 7.51 -32.23 3 4 1 58 237.371 4 ↓
Mid Mid (pH 6-8) 2.53 7.36 -28.21 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-tert-butyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,2R)-2-tert-butyl-N-(4H-1,2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 7.27 -33.39 3 4 1 58 237.371 4 ↓
Mid Mid (pH 6-8) 2.53 7.12 -28.1 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-tert-butyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2S)-2-tert-butyl-N-(4H-1,2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 7.28 -33.46 3 4 1 58 237.371 4 ↓
Mid Mid (pH 6-8) 2.53 7.13 -28.03 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-tert-butyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2R)-2-tert-butyl-N-(4H-1,2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 7.53 -32.28 3 4 1 58 237.371 4 ↓
Mid Mid (pH 6-8) 2.53 7.38 -28.37 2 4 0 56 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,3R)-3-methyl-N-(4H-1,2,4-tri…

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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) 0.97 5.34 -36.56 3 4 1 58 195.29 3 ↓
Hi High (pH 8-9.5) 0.97 5.16 -31.1 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,3S)-3-methyl-N-(4H-1,2,4-tri…

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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) 0.97 5.1 -36.3 3 4 1 58 195.29 3 ↓
Hi High (pH 8-9.5) 0.97 4.92 -30.78 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,3R)-3-methyl-N-(4H-1,2,4-tri…

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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) 0.97 5.1 -36.3 3 4 1 58 195.29 3 ↓
Hi High (pH 8-9.5) 0.97 4.92 -30.8 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,3S)-3-methyl-N-(4H-1,2,4-tri…

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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) 0.97 5.33 -36.61 3 4 1 58 195.29 3 ↓
Hi High (pH 8-9.5) 0.97 5.15 -31.15 2 4 0 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (2S,6R)-2,6-dimethyl-N-(4H-1,2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 6.19 -32.27 3 4 1 58 209.317 3 ↓
Mid Mid (pH 6-8) 1.44 5.97 -28.68 2 4 0 56 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (2S,6S)-2,6-dimethyl-N-(4H-1,2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 5.84 -34.16 3 4 1 58 209.317 3 ↓
Mid Mid (pH 6-8) 1.44 5.69 -28.98 2 4 0 56 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (2R,6R)-2,6-dimethyl-N-(4H-1,2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 5.85 -34.13 3 4 1 58 209.317 3 ↓
Mid Mid (pH 6-8) 1.44 5.69 -29.05 2 4 0 56 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-propyl-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine 4-propyl-N-(4H-1,2,4-triazol-3-y…

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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) 1.98 6.75 -36.94 3 4 1 58 223.344 5 ↓
Mid Mid (pH 6-8) 1.98 6.6 -31.56 2 4 0 56 222.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-methoxy-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,2R)-2-methoxy-N-(4H-1,2,4-tr…

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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 3.98 -36.06 3 5 1 67 211.289 4 ↓
Hi High (pH 8-9.5) 0.43 3.8 -30.99 2 5 0 66 210.281 4 ↓
Hi High (pH 8-9.5) 0.43 2.74 -8.37 2 5 0 63 210.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1S,2S)-2-methoxy-N-(4H-1,2,4-tr…

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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 3.86 -34.41 3 5 1 67 211.289 4 ↓
Hi High (pH 8-9.5) 0.43 3.68 -29.83 2 5 0 66 210.281 4 ↓
Hi High (pH 8-9.5) 0.43 2.7 -7.9 2 5 0 63 210.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methoxy-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2R)-2-methoxy-N-(4H-1,2,4-tr…

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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 3.87 -34.34 3 5 1 67 211.289 4 ↓
Hi High (pH 8-9.5) 0.43 3.69 -29.56 2 5 0 66 210.281 4 ↓
Hi High (pH 8-9.5) 0.43 2.62 -8.44 2 5 0 63 210.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methoxy-N-(4H-1,2,4-triazol-3-ylmethyl)cyclohexanamine (1R,2S)-2-methoxy-N-(4H-1,2,4-tr…

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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 3.98 -36.13 3 5 1 67 211.289 4 ↓
Hi High (pH 8-9.5) 0.43 3.8 -31.37 2 5 0 66 210.281 4 ↓
Hi High (pH 8-9.5) 0.43 2.75 -7.79 2 5 0 63 210.281 4 ↓

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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 = 583967 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=583967&filter.purchasability=annotated

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