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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S,2R)-2-ethylcyclohexyl]-3-methyl-5-nitro-pyridin-2-amine N-[(1S,2R)-2-ethylcyclohexyl]-3-…

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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) 4.05 9.36 -5.74 1 5 0 71 263.341 4 ↓

Analogs

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Popular Name: N-[(1S,2S)-2-ethylcyclohexyl]-3-methyl-5-nitro-pyridin-2-amine N-[(1S,2S)-2-ethylcyclohexyl]-3-…

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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) 4.05 9.08 -5.97 1 5 0 71 263.341 4 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-ethylcyclohexyl]-3-methyl-5-nitro-pyridin-2-amine N-[(1R,2R)-2-ethylcyclohexyl]-3-…

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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) 4.05 9.08 -5.94 1 5 0 71 263.341 4 ↓

Analogs

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Popular Name: N-[(1R,2S)-2-ethylcyclohexyl]-3-methyl-5-nitro-pyridin-2-amine N-[(1R,2S)-2-ethylcyclohexyl]-3-…

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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) 4.05 9.36 -5.75 1 5 0 71 263.341 4 ↓

Analogs

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Popular Name: N-(4-ethylcyclohexyl)-3-methyl-5-nitro-pyridin-2-amine N-(4-ethylcyclohexyl)-3-methyl-5…

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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) 3.76 8.91 -6.18 1 5 0 71 263.341 4 ↓

Analogs

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Popular Name: 3-methyl-N2-[(1R,3S)-3-methylcyclohexyl]pyridine-2,5-diamine 3-methyl-N2-[(1R,3S)-3-methylcyc…

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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 5.79 -24.65 4 3 1 52 220.34 2 ↓
Mid Mid (pH 6-8) 2.84 5.44 -4.63 3 3 0 51 219.332 2 ↓

Analogs

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Popular Name: 3-methyl-N2-[(1S,3S)-3-methylcyclohexyl]pyridine-2,5-diamine 3-methyl-N2-[(1S,3S)-3-methylcyc…

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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 6.1 -24.9 4 3 1 52 220.34 2 ↓
Mid Mid (pH 6-8) 2.84 5.76 -4.27 3 3 0 51 219.332 2 ↓

Analogs

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Popular Name: 3-methyl-N2-[(1R,3R)-3-methylcyclohexyl]pyridine-2,5-diamine 3-methyl-N2-[(1R,3R)-3-methylcyc…

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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 6.1 -24.9 4 3 1 52 220.34 2 ↓
Mid Mid (pH 6-8) 2.84 5.76 -4.28 3 3 0 51 219.332 2 ↓

Analogs

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Popular Name: 3-methyl-N2-[(1S,3R)-3-methylcyclohexyl]pyridine-2,5-diamine 3-methyl-N2-[(1S,3R)-3-methylcyc…

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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 5.79 -24.66 4 3 1 52 220.34 2 ↓
Mid Mid (pH 6-8) 2.84 5.44 -4.64 3 3 0 51 219.332 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3-methyl-5-nitro-2-pyridyl)amino]cyclohexanol (1S,2R)-2-[(3-methyl-5-nitro-2-p…

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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 4.66 -7.56 2 6 0 91 251.286 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[(3-methyl-5-nitro-2-pyridyl)amino]cyclohexanol (1S,2S)-2-[(3-methyl-5-nitro-2-p…

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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 4.36 -7.97 2 6 0 91 251.286 3 ↓

Analogs

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Popular Name: (1R,2R)-2-[(3-methyl-5-nitro-2-pyridyl)amino]cyclohexanol (1R,2R)-2-[(3-methyl-5-nitro-2-p…

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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 4.36 -7.94 2 6 0 91 251.286 3 ↓

Analogs

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Popular Name: (1R,2S)-2-[(3-methyl-5-nitro-2-pyridyl)amino]cyclohexanol (1R,2S)-2-[(3-methyl-5-nitro-2-p…

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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 4.54 -6.81 2 6 0 91 251.286 3 ↓

Analogs

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Popular Name: (1R,2S)-N1-(3-methyl-5-nitro-2-pyridyl)cyclohexane-1,2-diamine (1R,2S)-N1-(3-methyl-5-nitro-2-p…

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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) 1.66 5.44 -54.78 4 6 1 98 251.31 3 ↓

Analogs

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Popular Name: (1S,2S)-N1-(3-methyl-5-nitro-2-pyridyl)cyclohexane-1,2-diamine (1S,2S)-N1-(3-methyl-5-nitro-2-p…

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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) 1.66 5.1 -55.1 4 6 1 98 251.31 3 ↓

Analogs

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Popular Name: (1R,2R)-N1-(3-methyl-5-nitro-2-pyridyl)cyclohexane-1,2-diamine (1R,2R)-N1-(3-methyl-5-nitro-2-p…

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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) 1.66 5.1 -54.85 4 6 1 98 251.31 3 ↓

Analogs

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Popular Name: (1S,2R)-N1-(3-methyl-5-nitro-2-pyridyl)cyclohexane-1,2-diamine (1S,2R)-N1-(3-methyl-5-nitro-2-p…

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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) 1.66 5.44 -55 4 6 1 98 251.31 3 ↓

Analogs

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Popular Name: N2,3-dimethyl-N2-(4-methylcyclohexyl)pyridine-2,5-diamine N2,3-dimethyl-N2-(4-methylcycloh…

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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) 2.85 7.26 -24.92 3 3 1 43 234.367 2 ↓
Mid Mid (pH 6-8) 2.85 6.78 -5.06 2 3 0 42 233.359 2 ↓

Analogs

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Popular Name: N2,3-dimethyl-N2-[(1R,3S)-3-methylcyclohexyl]pyridine-2,5-diamine N2,3-dimethyl-N2-[(1R,3S)-3-meth…

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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) 3.08 7.26 -24.96 3 3 1 43 234.367 2 ↓
Mid Mid (pH 6-8) 3.08 6.78 -5.03 2 3 0 42 233.359 2 ↓

Analogs

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Popular Name: N2,3-dimethyl-N2-[(1S,3S)-3-methylcyclohexyl]pyridine-2,5-diamine N2,3-dimethyl-N2-[(1S,3S)-3-meth…

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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) 3.08 7.21 -24.09 3 3 1 43 234.367 2 ↓
Mid Mid (pH 6-8) 3.08 6.92 -3.83 2 3 0 42 233.359 2 ↓

Analogs

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Popular Name: N2-(4-ethylcyclohexyl)-N2,3-dimethyl-pyridine-2,5-diamine N2-(4-ethylcyclohexyl)-N2,3-dime…

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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) 3.53 8.13 -24.15 3 3 1 43 248.394 3 ↓
Mid Mid (pH 6-8) 3.53 7.59 -3.84 2 3 0 42 247.386 3 ↓

Analogs

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Popular Name: N2-[(1S,2R)-2-ethylcyclohexyl]-3-methyl-pyridine-2,5-diamine N2-[(1S,2R)-2-ethylcyclohexyl]-3…

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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) 3.57 6.89 -24.85 4 3 1 52 234.367 3 ↓
Mid Mid (pH 6-8) 3.57 6.55 -4.18 3 3 0 51 233.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,2S)-2-ethylcyclohexyl]-3-methyl-pyridine-2,5-diamine N2-[(1S,2S)-2-ethylcyclohexyl]-3…

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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) 3.57 6.59 -24.7 4 3 1 52 234.367 3 ↓
Mid Mid (pH 6-8) 3.57 6.26 -4.43 3 3 0 51 233.359 3 ↓

Analogs

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Popular Name: N2-[(1R,2R)-2-ethylcyclohexyl]-3-methyl-pyridine-2,5-diamine N2-[(1R,2R)-2-ethylcyclohexyl]-3…

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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) 3.57 6.59 -24.63 4 3 1 52 234.367 3 ↓
Mid Mid (pH 6-8) 3.57 6.26 -4.39 3 3 0 51 233.359 3 ↓

Analogs

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Popular Name: N2-[(1R,2S)-2-ethylcyclohexyl]-3-methyl-pyridine-2,5-diamine N2-[(1R,2S)-2-ethylcyclohexyl]-3…

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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) 3.57 6.89 -24.95 4 3 1 52 234.367 3 ↓
Mid Mid (pH 6-8) 3.57 6.55 -4.17 3 3 0 51 233.359 3 ↓

Analogs

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Popular Name: N2-(4-ethylcyclohexyl)-3-methyl-pyridine-2,5-diamine N2-(4-ethylcyclohexyl)-3-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) 3.29 6.44 -24.74 4 3 1 52 234.367 3 ↓
Mid Mid (pH 6-8) 3.29 6.09 -4.67 3 3 0 51 233.359 3 ↓

Analogs

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Popular Name: 3-methyl-N2-(4-propylcyclohexyl)pyridine-2,5-diamine 3-methyl-N2-(4-propylcyclohexyl)…

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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) 3.85 7.19 -24.77 4 3 1 52 248.394 4 ↓
Mid Mid (pH 6-8) 3.85 6.85 -4.58 3 3 0 51 247.386 4 ↓

Analogs

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Popular Name: 2-[cyclohexyl-(3-methyl-5-nitro-2-pyridyl)amino]ethanol 2-[cyclohexyl-(3-methyl-5-nitro-…

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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) 2.92 6.32 -6.22 1 6 0 82 279.34 5 ↓

Analogs

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Popular Name: 2-[(5-amino-3-methyl-2-pyridyl)-cyclohexyl-amino]ethanol 2-[(5-amino-3-methyl-2-pyridyl)-…

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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 4.33 -23.8 4 4 1 64 250.366 4 ↓
Mid Mid (pH 6-8) 2.44 3.52 -5.83 3 4 0 62 249.358 4 ↓

Analogs

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Popular Name: N2,3-dimethyl-N2-[(1R,2S)-2-methylcyclohexyl]pyridine-2,5-diamine N2,3-dimethyl-N2-[(1R,2S)-2-meth…

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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) 3.32 6.62 -24.53 3 3 1 43 234.367 2 ↓
Mid Mid (pH 6-8) 3.32 6.17 -3.93 2 3 0 42 233.359 2 ↓

Analogs

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Popular Name: N2,3-dimethyl-N2-[(1S,2S)-2-methylcyclohexyl]pyridine-2,5-diamine N2,3-dimethyl-N2-[(1S,2S)-2-meth…

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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) 3.32 7.7 -24.51 3 3 1 43 234.367 2 ↓
Mid Mid (pH 6-8) 3.32 7.24 -4.46 2 3 0 42 233.359 2 ↓

Analogs

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Popular Name: 3-methyl-N2-(1-methylcyclohexyl)pyridine-2,5-diamine 3-methyl-N2-(1-methylcyclohexyl)…

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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) 3.28 6.25 -23.1 4 3 1 52 220.34 2 ↓
Mid Mid (pH 6-8) 3.28 6.18 -3.7 3 3 0 51 219.332 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(5-amino-3-methyl-2-pyridyl)amino]cyclohexanol (1S,2R)-2-[(5-amino-3-methyl-2-p…

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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) 1.68 2.19 -24.63 5 4 1 72 222.312 2 ↓
Mid Mid (pH 6-8) 1.68 1.84 -6.73 4 4 0 71 221.304 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[(5-amino-3-methyl-2-pyridyl)amino]cyclohexanol (1S,2S)-2-[(5-amino-3-methyl-2-p…

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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) 1.68 1.89 -24.44 5 4 1 72 222.312 2 ↓
Mid Mid (pH 6-8) 1.68 1.55 -7.11 4 4 0 71 221.304 2 ↓

Analogs

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Popular Name: (1R,2R)-2-[(5-amino-3-methyl-2-pyridyl)amino]cyclohexanol (1R,2R)-2-[(5-amino-3-methyl-2-p…

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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) 1.68 1.88 -24.43 5 4 1 72 222.312 2 ↓
Mid Mid (pH 6-8) 1.68 1.55 -7.12 4 4 0 71 221.304 2 ↓

Analogs

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Popular Name: (1R,2S)-2-[(5-amino-3-methyl-2-pyridyl)amino]cyclohexanol (1R,2S)-2-[(5-amino-3-methyl-2-p…

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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) 1.68 2.07 -25.49 5 4 1 72 222.312 2 ↓
Mid Mid (pH 6-8) 1.68 1.73 -5.94 4 4 0 71 221.304 2 ↓

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) 2.83 8.17 -6.04 1 4 0 51 248.326 4 ↓
Lo Low (pH 4.5-6) 2.83 8.52 -33.4 2 4 1 52 249.334 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 7.86 -5.87 1 4 0 51 248.326 4 ↓
Lo Low (pH 4.5-6) 2.83 8.21 -32.59 2 4 1 52 249.334 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 7.87 -5.93 1 4 0 51 248.326 4 ↓
Lo Low (pH 4.5-6) 2.83 8.21 -32.74 2 4 1 52 249.334 4 ↓

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) 2.83 8.17 -6.13 1 4 0 51 248.326 4 ↓
Lo Low (pH 4.5-6) 2.83 8.5 -33.49 2 4 1 52 249.334 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.36 7.7 -5.92 1 4 0 51 248.326 4 ↓
Lo Low (pH 4.5-6) 2.36 8.03 -32.91 2 4 1 52 249.334 4 ↓

Analogs

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Popular Name: 6-(cyclohexyl-methyl-amino)-N'-hydroxy-pyridine-3-carboxamidine 6-(cyclohexyl-methyl-amino)-N'-h…

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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) 1.36 4.59 -9.09 3 5 0 75 248.33 3 ↓
Mid Mid (pH 6-8) 1.36 4.86 -36.5 4 5 1 76 249.338 3 ↓

Analogs

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Popular Name: N-[[2-(cyclohexyl-methyl-amino)-3-pyridyl]methyl]-3-methylsulfanyl-propanamide N-[[2-(cyclohexyl-methyl-amino)-…

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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 -2.23 -36.81 2 4 1 46 322.498 7 ↓

Analogs

42581134
42581134

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Popular Name: 2-[(4-methylcyclohexyl)amino]pyridine-4-carbonitrile 2-[(4-methylcyclohexyl)amino]pyr…

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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 7.05 -4.69 1 3 0 49 215.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(cyclohexyl-methyl-amino)pyridine-3-carbonitrile 6-(cyclohexyl-methyl-amino)pyrid…

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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) 2.81 8.18 -5.88 0 3 0 40 215.3 2 ↓

Analogs

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Popular Name: 2-[(4-hydroxycyclohexyl)amino]pyridine-4-carbothioamide 2-[(4-hydroxycyclohexyl)amino]py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.93 1.56 -18.16 4 4 0 71 251.355 3 ↓
Mid Mid (pH 6-8) 0.93 2.04 -53.58 5 4 1 72 252.363 3 ↓

Analogs

43400968
43400968
43400979
43400979
43401143
43401143
43401233
43401233
43401253
43401253

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Popular Name: 2-(cyclohexyl-ethyl-amino)pyridine-3-carboxamidine 2-(cyclohexyl-ethyl-amino)pyridi…

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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) 1.76 6.12 -31.1 4 4 1 68 247.366 4 ↓
Mid Mid (pH 6-8) 1.76 6.16 -8.01 3 4 0 66 246.358 4 ↓

Analogs

42573457
42573457
42573459
42573459

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Popular Name: 6-(cyclohexylamino)pyridine-3-carbothioamide 6-(cyclohexylamino)pyridine-3-ca…

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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) 2.61 4.91 -14.64 3 3 0 51 235.356 3 ↓
Lo Low (pH 4.5-6) 2.61 5.36 -52.39 4 3 1 52 236.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(cyclohexyl-methyl-amino)pyridine-3-carboxamidine 6-(cyclohexyl-methyl-amino)pyrid…

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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 5.58 -35.07 4 4 1 68 233.339 3 ↓

Analogs

42869040
42869040
42869042
42869042
42869045
42869045
42869048
42869048
43396235
43396235

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Popular Name: 2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]pyridine-3-carbothioamide 2-[[(1R,2R,3R)-2,3-dimethylcyclo…

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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) 3.03 6.43 -13.22 3 3 0 51 263.41 3 ↓
Mid Mid (pH 6-8) 3.03 6.77 -44.51 4 3 1 52 264.418 3 ↓

Parameters Provided:

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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 = 22488 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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