UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(4-methyl-3-nitro-anilino)cyclohexanecarboxylic 4-(4-methyl-3-nitro-anilino)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) 3.35 8.88 -53.13 1 6 -1 98 277.3 4 ↓

Analogs

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Popular Name: 1-(4-methyl-3-nitro-anilino)cyclohexanecarboxylic 1-(4-methyl-3-nitro-anilino)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) 1.37 8.52 -41.57 1 6 -1 98 277.3 4 ↓
Lo Low (pH 4.5-6) 1.37 6.63 -7.74 2 6 0 95 278.308 4 ↓

Analogs

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Popular Name: 4-methyl-1-(4-methyl-3-nitro-anilino)cyclohexanecarboxylic 4-methyl-1-(4-methyl-3-nitro-ani…

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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) 1.15 8.89 -41.67 1 6 -1 98 291.327 4 ↓
Lo Low (pH 4.5-6) 1.15 7.02 -7.68 2 6 0 95 292.335 4 ↓

Analogs

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Popular Name: (1R,3S)-3-methyl-1-(4-methyl-3-nitro-anilino)cyclohexanecarboxylic (1R,3S)-3-methyl-1-(4-methyl-3-n…

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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) 1.38 9.04 -41.71 1 6 -1 98 291.327 4 ↓
Lo Low (pH 4.5-6) 1.38 7.24 -7.87 2 6 0 95 292.335 4 ↓

Analogs

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Popular Name: (1S,3S)-3-methyl-1-(4-methyl-3-nitro-anilino)cyclohexanecarboxylic (1S,3S)-3-methyl-1-(4-methyl-3-n…

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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) 1.38 9.13 -42.01 1 6 -1 98 291.327 4 ↓
Lo Low (pH 4.5-6) 1.38 7.24 -7.78 2 6 0 95 292.335 4 ↓

Analogs

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Popular Name: (1R,3R)-3-methyl-1-(4-methyl-3-nitro-anilino)cyclohexanecarboxylic (1R,3R)-3-methyl-1-(4-methyl-3-n…

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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) 1.38 9.12 -41.59 1 6 -1 98 291.327 4 ↓
Lo Low (pH 4.5-6) 1.38 7.23 -7.77 2 6 0 95 292.335 4 ↓

Analogs

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Popular Name: (1S,3R)-3-methyl-1-(4-methyl-3-nitro-anilino)cyclohexanecarboxylic (1S,3R)-3-methyl-1-(4-methyl-3-n…

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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) 1.38 9.05 -41.42 1 6 -1 98 291.327 4 ↓
Lo Low (pH 4.5-6) 1.38 7.24 -7.86 2 6 0 95 292.335 4 ↓

Analogs

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Popular Name: N1-(4-methyl-3-nitro-phenyl)cyclohexane-1,4-diamine N1-(4-methyl-3-nitro-phenyl)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) 2.59 5.57 -50.28 4 5 1 85 250.322 3 ↓

Analogs

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Popular Name: 4-(4-methyl-3-nitro-anilino)cyclohexanol 4-(4-methyl-3-nitro-anilino)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) 3.08 4.99 -9.42 2 5 0 78 250.298 3 ↓

Analogs

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Popular Name: N1-cyclohexyl-N1,4-dimethyl-benzene-1,3-diamine N1-cyclohexyl-N1,4-dimethyl-benz…

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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) 3.81 6.86 -3.11 2 2 0 29 218.344 2 ↓
Lo Low (pH 4.5-6) 3.81 7.25 -14.86 3 2 0 30 219.352 2 ↓

Analogs

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Popular Name: N1-cyclohexyl-N1-ethyl-4-methyl-benzene-1,3-diamine N1-cyclohexyl-N1-ethyl-4-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) 4.18 7.56 -2.84 2 2 0 29 232.371 3 ↓
Mid Mid (pH 6-8) 4.18 7.84 -14.24 3 2 0 30 233.379 3 ↓

Analogs

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Popular Name: N1-cyclohexyl-4-methyl-benzene-1,3-diamine N1-cyclohexyl-4-methyl-benzene-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) 4.23 5.34 -2.8 3 2 0 38 204.317 2 ↓
Lo Low (pH 4.5-6) 4.23 5.59 -33.16 4 2 1 43 205.325 2 ↓

Analogs

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Popular Name: 4-(3-amino-4-methyl-anilino)cyclohexanol 4-(3-amino-4-methyl-anilino)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) 2.61 2 -4.86 4 3 0 58 220.316 2 ↓
Lo Low (pH 4.5-6) 2.61 2.24 -37.54 5 3 1 63 221.324 2 ↓

Analogs

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Popular Name: 4-(4-methyl-3-nitro-anilino)cyclohexanecarboxamide 4-(4-methyl-3-nitro-anilino)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) 2.83 4.99 -15.35 3 6 0 101 277.324 4 ↓

Analogs

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Popular Name: N1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-methyl-benzene-1,3-diamine N1-[(1R,2S,3S)-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) 4.71 6.25 -2.6 3 2 0 38 232.371 2 ↓
Lo Low (pH 4.5-6) 4.71 6.51 -32.61 4 2 1 43 233.379 2 ↓

Analogs

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Popular Name: N1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-methyl-benzene-1,3-diamine N1-[(1S,2S,3S)-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) 4.71 6.35 -2.53 3 2 0 38 232.371 2 ↓
Lo Low (pH 4.5-6) 4.71 6.49 -32.03 4 2 1 43 233.379 2 ↓

Analogs

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Popular Name: N1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-benzene-1,3-diamine N1-[(1R,2S,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) 4.71 6.88 -2.33 3 2 0 38 232.371 2 ↓
Lo Low (pH 4.5-6) 4.71 6.78 -29.86 4 2 1 43 233.379 2 ↓

Analogs

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Popular Name: N1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-benzene-1,3-diamine N1-[(1S,2S,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) 4.71 6.57 -2.59 3 2 0 38 232.371 2 ↓
Lo Low (pH 4.5-6) 4.71 6.72 -32.14 4 2 1 43 233.379 2 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1R,2S)-2-methylcyclohexyl]benzene-1,3-diamine 4-methyl-N1-[(1R,2S)-2-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) 4.47 6.41 -2.47 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.47 6.05 -32.24 4 2 1 43 219.352 2 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1S,2S)-2-methylcyclohexyl]benzene-1,3-diamine 4-methyl-N1-[(1S,2S)-2-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) 4.47 6.1 -2.6 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.47 6.25 -31.73 4 2 1 43 219.352 2 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1R,2R)-2-methylcyclohexyl]benzene-1,3-diamine 4-methyl-N1-[(1R,2R)-2-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) 4.47 6.1 -2.6 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.47 6.24 -31.74 4 2 1 43 219.352 2 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1S,2R)-2-methylcyclohexyl]benzene-1,3-diamine 4-methyl-N1-[(1S,2R)-2-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) 4.47 6.41 -2.47 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.47 6.06 -32.24 4 2 1 43 219.352 2 ↓

Analogs

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Popular Name: 4-methyl-N1-(4-methylcyclohexyl)benzene-1,3-diamine 4-methyl-N1-(4-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) 4.00 6.24 -2.61 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.00 5.97 -33.83 4 2 1 43 219.352 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(4-methyl-3-nitro-anilino)cyclohexanol (1S,2R)-2-(4-methyl-3-nitro-anil…

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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) 3.55 5.03 -7.92 2 5 0 78 250.298 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(4-methyl-3-nitro-anilino)cyclohexanol (1S,2S)-2-(4-methyl-3-nitro-anil…

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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) 3.55 4.72 -7.58 2 5 0 78 250.298 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(4-methyl-3-nitro-anilino)cyclohexanol (1R,2R)-2-(4-methyl-3-nitro-anil…

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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) 3.55 4.72 -7.59 2 5 0 78 250.298 3 ↓

Analogs

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Popular Name: (1R,2S)-2-(4-methyl-3-nitro-anilino)cyclohexanol (1R,2S)-2-(4-methyl-3-nitro-anil…

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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) 3.55 4.92 -7.81 2 5 0 78 250.298 3 ↓

Analogs

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Popular Name: [1-(4-methyl-3-nitro-anilino)cyclohexyl]methanol [1-(4-methyl-3-nitro-anilino)cyc…

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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) 3.47 5.27 -8.31 2 5 0 78 264.325 4 ↓

Analogs

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Popular Name: [4-methyl-1-(4-methyl-3-nitro-anilino)cyclohexyl]methanol [4-methyl-1-(4-methyl-3-nitro-an…

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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) 3.25 5.66 -8.2 2 5 0 78 278.352 4 ↓

Analogs

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Popular Name: [(1R,3S)-3-methyl-1-(4-methyl-3-nitro-anilino)cyclohexyl]methanol [(1R,3S)-3-methyl-1-(4-methyl-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) 3.48 5.92 -8.22 2 5 0 78 278.352 4 ↓

Analogs

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Popular Name: [(1S,3S)-3-methyl-1-(4-methyl-3-nitro-anilino)cyclohexyl]methanol [(1S,3S)-3-methyl-1-(4-methyl-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) 3.48 5.87 -8.22 2 5 0 78 278.352 4 ↓

Analogs

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Popular Name: [(1R,3R)-3-methyl-1-(4-methyl-3-nitro-anilino)cyclohexyl]methanol [(1R,3R)-3-methyl-1-(4-methyl-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) 3.48 5.89 -8.13 2 5 0 78 278.352 4 ↓

Analogs

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Popular Name: [(1S,3R)-3-methyl-1-(4-methyl-3-nitro-anilino)cyclohexyl]methanol [(1S,3R)-3-methyl-1-(4-methyl-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) 3.48 5.89 -8.2 2 5 0 78 278.352 4 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1R,3S)-3-methylcyclohexyl]benzene-1,3-diamine 4-methyl-N1-[(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) 4.23 5.95 -2.71 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.23 6.18 -33.62 4 2 1 43 219.352 2 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1S,3S)-3-methylcyclohexyl]benzene-1,3-diamine 4-methyl-N1-[(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) 4.23 6.25 -2.61 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.23 5.96 -33.45 4 2 1 43 219.352 2 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1R,3R)-3-methylcyclohexyl]benzene-1,3-diamine 4-methyl-N1-[(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) 4.23 6.25 -2.6 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.23 5.95 -33.47 4 2 1 43 219.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S,3R)-3-methylcyclohexyl]benzene-1,3-diamine 4-methyl-N1-[(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) 4.23 5.95 -2.73 3 2 0 38 218.344 2 ↓
Lo Low (pH 4.5-6) 4.23 6.19 -33.57 4 2 1 43 219.352 2 ↓

Analogs

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Popular Name: (1R,2S)-N1-(4-methyl-3-nitro-phenyl)cyclohexane-1,2-diamine (1R,2S)-N1-(4-methyl-3-nitro-phe…

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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) 3.06 5.79 -55.16 4 5 1 85 250.322 3 ↓

Analogs

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Popular Name: (1S,2S)-N1-(4-methyl-3-nitro-phenyl)cyclohexane-1,2-diamine (1S,2S)-N1-(4-methyl-3-nitro-phe…

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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) 3.06 5.47 -53.34 4 5 1 85 250.322 3 ↓

Analogs

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Popular Name: (1R,2R)-N1-(4-methyl-3-nitro-phenyl)cyclohexane-1,2-diamine (1R,2R)-N1-(4-methyl-3-nitro-phe…

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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) 3.06 5.47 -53.26 4 5 1 85 250.322 3 ↓

Analogs

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Popular Name: (1S,2R)-N1-(4-methyl-3-nitro-phenyl)cyclohexane-1,2-diamine (1S,2R)-N1-(4-methyl-3-nitro-phe…

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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) 3.06 5.79 -55.19 4 5 1 85 250.322 3 ↓

Analogs

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Popular Name: 2-(N-cyclohexyl-4-methyl-3-nitro-anilino)ethanol 2-(N-cyclohexyl-4-methyl-3-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) 3.65 7.39 -6.53 1 5 0 69 278.352 5 ↓

Analogs

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Popular Name: N1,4-dimethyl-N1-(4-methylcyclohexyl)benzene-1,3-diamine N1,4-dimethyl-N1-(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) 3.58 7.27 -3.01 2 2 0 29 232.371 2 ↓
Lo Low (pH 4.5-6) 3.58 7.66 -14.77 3 2 0 30 233.379 2 ↓

Analogs

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Popular Name: N1,4-dimethyl-N1-[(1R,3S)-3-methylcyclohexyl]benzene-1,3-diamine N1,4-dimethyl-N1-[(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) 3.81 7.46 -3.04 2 2 0 29 232.371 2 ↓
Lo Low (pH 4.5-6) 3.81 7.86 -14.96 3 2 0 30 233.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1,4-dimethyl-N1-[(1S,3S)-3-methylcyclohexyl]benzene-1,3-diamine N1,4-dimethyl-N1-[(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) 3.81 7.27 -3.01 2 2 0 29 232.371 2 ↓
Lo Low (pH 4.5-6) 3.81 7.65 -14.77 3 2 0 30 233.379 2 ↓

Analogs

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Popular Name: N1-(4-ethylcyclohexyl)-N1,4-dimethyl-benzene-1,3-diamine N1-(4-ethylcyclohexyl)-N1,4-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) 4.26 8.12 -2.94 2 2 0 29 246.398 3 ↓
Lo Low (pH 4.5-6) 4.26 8.52 -14.89 3 2 0 30 247.406 3 ↓

Analogs

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Popular Name: N1-[(1S,2R)-2-ethylcyclohexyl]-4-methyl-benzene-1,3-diamine N1-[(1S,2R)-2-ethylcyclohexyl]-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) 4.97 7.04 -2.4 3 2 0 38 232.371 3 ↓
Lo Low (pH 4.5-6) 4.97 6.94 -30.12 4 2 1 43 233.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,2S)-2-ethylcyclohexyl]-4-methyl-benzene-1,3-diamine N1-[(1S,2S)-2-ethylcyclohexyl]-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) 4.97 6.75 -2.55 3 2 0 38 232.371 3 ↓
Lo Low (pH 4.5-6) 4.97 6.88 -32.36 4 2 1 43 233.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R,2R)-2-ethylcyclohexyl]-4-methyl-benzene-1,3-diamine N1-[(1R,2R)-2-ethylcyclohexyl]-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) 4.97 6.74 -2.56 3 2 0 38 232.371 3 ↓
Lo Low (pH 4.5-6) 4.97 6.89 -32.3 4 2 1 43 233.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R,2S)-2-ethylcyclohexyl]-4-methyl-benzene-1,3-diamine N1-[(1R,2S)-2-ethylcyclohexyl]-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) 4.97 7.03 -2.39 3 2 0 38 232.371 3 ↓
Lo Low (pH 4.5-6) 4.97 6.95 -30.19 4 2 1 43 233.379 3 ↓

Parameters Provided:

ring.id = 5226
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 = 5226 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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