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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 5-Bromo-2-(morpholino)benzonitrile 5-Bromo-2-(morpholino)benzonitrile

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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) 2.38 6.13 -6.44 0 3 0 36 267.126 1 ↓

Analogs

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Popular Name: Maleic Acid Maleic Acid

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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

Analogs

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Popular Name: (4-Bromo-2-isopropoxyphenyl)methanol (4-Bromo-2-isopropoxyphenyl)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) 2.81 3.51 -3.76 1 2 0 29 245.116 3 ↓

Analogs

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Popular Name: 4-Bromo-2-isopropoxybenzaldehyde 4-Bromo-2-isopropoxybenzaldehyde

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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) 3.26 5.78 -4.31 0 2 0 26 243.1 3 ↓

Analogs

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Popular Name: (2E)-3-(4-Bromo-2-fluorophenyl)-2-cyanoprop-2-enoicacid (2E)-3-(4-Bromo-2-fluorophenyl)-…

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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 7.23 -37.36 0 3 -1 64 269.049 2 ↓

Analogs

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Popular Name: 2-Hydrazinoethanol 2-Hydrazinoethanol

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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 -3.75 -34.8 5 3 1 63 77.107 2 ↓
Mid Mid (pH 6-8) -1.98 -4.51 -40 5 3 1 60 77.107 2 ↓
Mid Mid (pH 6-8) -1.98 -4.39 -6.85 4 3 0 58 76.099 2 ↓

Analogs

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Popular Name: cis-urocanic acid cis-urocanic acid

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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
Hi High (pH 8-9.5) -0.04 4.06 -54.8 1 4 -1 69 137.118 2 ↓

Analogs

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Popular Name: 3-(6-Bromopyridin-3-yl)acrylicacid 3-(6-Bromopyridin-3-yl)acrylicacid

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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) 1.64 4.94 -42.71 0 3 -1 53 227.037 2 ↓

Analogs

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Popular Name: 3-(1-Trityl-1H-imidazol-4-yl)-propylamine 3-(1-Trityl-1H-imidazol-4-yl)-pr…

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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) 4.33 12.84 -42.86 3 3 1 45 368.504 7 ↓
Mid Mid (pH 6-8) 4.33 13.31 -95.88 4 3 2 47 369.512 7 ↓

Analogs

31993089
31993089
31994362
31994362

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Popular Name: 1-Ethylpiperidin-3-amine 1-Ethylpiperidin-3-amine

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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) -0.02 2.49 -106.56 4 2 2 32 130.235 1 ↓
Mid Mid (pH 6-8) -0.02 2.17 -31.69 3 2 1 30 129.227 1 ↓
Mid Mid (pH 6-8) -0.02 0.15 -42.15 3 2 1 31 129.227 1 ↓

Analogs

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Popular Name: 2-((4S,5R)-2-Oxo-4,5-diphenyloxazolidin-3-yl)aceticacid 2-((4S,5R)-2-Oxo-4,5-diphenyloxa…

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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) 1.55 9.73 -53.92 0 5 -1 70 296.302 4 ↓

Analogs

36222597
36222597

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(Imidazo[1,2-a]pyridin-3-yl)acetic acid 2-(Imidazo[1,2-a]pyridin-3-yl)ac…

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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 5.31 -52.1 0 4 -1 57 175.167 2 ↓
Mid Mid (pH 6-8) 0.97 5.76 -47.16 1 4 0 59 176.175 2 ↓

Analogs

34370427
34370427
39282108
39282108

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Popular Name: 4-(Trifluoromethyl)benzo[d]thiazol-2(3H)-one 4-(Trifluoromethyl)benzo[d]thiaz…

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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) 3.12 1.83 -42.31 0 2 -1 36 218.179 1 ↓
Lo Low (pH 4.5-6) 2.67 3.8 -7.2 1 2 0 33 219.187 1 ↓

Analogs

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Popular Name: 4-Fluorobenzo[d]thiazol-2(3H)-one 4-Fluorobenzo[d]thiazol-2(3H)-one

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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 0.84 -44.7 0 2 -1 36 168.172 0 ↓
Mid Mid (pH 6-8) 1.93 2.81 -7 1 2 0 33 169.18 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,7-Dichlorobenzo[d]thiazol-2(3H)-one 4,7-Dichlorobenzo[d]thiazol-2(3H…

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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) 3.54 1.81 -38.75 0 2 -1 36 219.072 0 ↓
Lo Low (pH 4.5-6) 3.08 3.77 -5.38 1 2 0 33 220.08 0 ↓

Analogs

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Popular Name: 4-Chlorobenzo[d]thiazol-2(3H)-one 4-Chlorobenzo[d]thiazol-2(3H)-one

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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) 2.91 2.16 -37.58 0 2 -1 36 184.627 0 ↓
Mid Mid (pH 6-8) 2.45 3.24 -6.49 1 2 0 33 185.635 0 ↓

Analogs

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Popular Name: Methyl((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)carbamatehydrochloride Methyl((3R,4R)-1-benzyl-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) 4.04 6.91 -38.04 2 4 1 43 263.361 4 ↓
Hi High (pH 8-9.5) 4.04 4.68 -7.31 1 4 0 42 262.353 4 ↓

Analogs

638433
638433
638434
638434
639847
639847

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Popular Name: 2,3,6-Tribromo-4-methylphenol 2,3,6-Tribromo-4-methylphenol

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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) 4.38 4.91 -34.07 0 1 -1 23 343.82 0 ↓
Mid Mid (pH 6-8) 4.38 4.27 -3.43 1 1 0 20 344.828 0 ↓

Analogs

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Popular Name: (1R,2R,3S,4R)-1-((2R,3S,4S,5S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-yl)pentane-1,2,3,4,5-pentaol (1R,2R,3S,4R)-1-((2R,3S,4S,5S)-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) -4.45 -15.94 -13.11 9 10 0 191 300.26 5 ↓

Analogs

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Popular Name: (1R,2R,3S,4R)-1-((2R,3S,4S,5S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-yl)pentane-1,2,3,4,5-pentaol (1R,2R,3S,4R)-1-((2R,3S,4S,5S)-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) -4.45 -15.71 -13.8 9 10 0 191 300.26 5 ↓

Analogs

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Popular Name: 3-Fluoro-4-(4-methyl-1H-imidazol-1-yl)benzenamine 3-Fluoro-4-(4-methyl-1H-imidazol…

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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) 0.87 6.06 -30.59 3 3 1 45 192.217 1 ↓
Mid Mid (pH 6-8) 0.87 5.62 -10.03 2 3 0 44 191.209 1 ↓

Analogs

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Popular Name: 4-(4-methyl-1H-imidazol-1-yl)benzenamine 4-(4-methyl-1H-imidazol-1-yl)ben…

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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) 0.57 5.75 -29.89 3 3 1 45 174.227 1 ↓
Mid Mid (pH 6-8) 0.57 5.32 -8.82 2 3 0 44 173.219 1 ↓

Analogs

21298898
21298898
67176147
67176147
67176148
67176148

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Popular Name: 5,6-Diphenyl-2-morpholinone 5,6-Diphenyl-2-morpholinone

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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) 2.99 7.61 -55.55 2 3 1 43 254.309 2 ↓
Mid Mid (pH 6-8) 2.99 6.25 -8.14 1 3 0 38 253.301 2 ↓

Analogs

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Popular Name: 3-Aminomethyl-1-benzhydrylazetidine 3-Aminomethyl-1-benzhydrylazetidine

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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

Analogs

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Popular Name: (S)-N-(1-Phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine (S)-N-(1-Phenylethyl)dinaphtho[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) 7.05 14.58 -5.84 1 3 0 30 455.623 3 ↓

Analogs

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Popular Name: (S)-N-(1-Phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine (S)-N-(1-Phenylethyl)dinaphtho[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) 7.05 14.54 -3.8 1 3 0 30 455.623 3 ↓

Analogs

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Popular Name: (S)-N-(1-Phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine (S)-N-(1-Phenylethyl)dinaphtho[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) 7.05 14.61 -3.96 1 3 0 30 455.623 3 ↓

Analogs

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Popular Name: (S)-N-(1-Phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine (S)-N-(1-Phenylethyl)dinaphtho[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) 7.05 14.29 -4.23 1 3 0 30 455.623 3 ↓

Analogs

39343584
39343584
39343585
39343585

Draw Identity 99% 90% 80% 70%

Popular Name: (S,S)-2,8-Diazabicyclo [4,3,0]nonane (S,S)-2,8-Diazabicyclo [4,3,0]no…

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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) 0.50 -1.15 -38.42 2 2 0 31 126.203 0 ↓
Mid Mid (pH 6-8) 0.50 0.67 -34.07 3 2 1 29 127.211 0 ↓
Lo Low (pH 4.5-6) 0.50 2 -108.74 4 2 2 33 128.219 0 ↓

Analogs

26516460
26516460
34939306
34939306
34939334
34939334

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Popular Name: Edaravone Edaravone

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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) 1.33 4.95 -14.59 1 3 0 38 174.203 1 ↓
Ref Reference (pH 7) 1.78 5.2 -11.06 0 3 0 33 174.203 1 ↓
Mid Mid (pH 6-8) 1.79 3.03 -7.71 1 3 0 38 174.203 1 ↓

Analogs

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Popular Name: (E)-Methyl4-(4-bromophenyl)-2-oxobut-3-enoate (E)-Methyl4-(4-bromophenyl)-2-ox…

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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) 2.50 7.35 -7.32 0 3 0 43 269.094 4 ↓

Analogs

38415920
38415920
2581339
2581339

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Popular Name: 3-formyl-4-hydroxybenzonitrile 3-formyl-4-hydroxybenzonitrile

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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) 1.40 2.65 -30.15 0 3 -1 64 146.125 1 ↓
Mid Mid (pH 6-8) 1.40 2.03 -13.74 1 3 0 61 147.133 1 ↓

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Draw Identity 99% 90% 80% 70%

Popular Name: Mercaptopurine Mercaptopurine

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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) -0.39 4.06 -18.68 2 4 0 57 152.182 0 ↓
Hi High (pH 8-9.5) 0.34 3.67 -44.86 1 4 -1 54 151.174 0 ↓
Hi High (pH 8-9.5) 0.34 3.66 -43.68 1 4 -1 54 151.174 0 ↓

Analogs

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Popular Name: 3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)aniline 3-Methoxy-4-(4-methyl-1H-imidazo…

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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) 0.76 5.35 -25.14 3 4 1 54 204.253 2 ↓
Mid Mid (pH 6-8) 0.76 4.87 -8.95 2 4 0 53 203.245 2 ↓

Analogs

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Popular Name: N-Benzoyl-L-tyrosinamide N-Benzoyl-L-tyrosinamide

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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) 0.64 3.12 -18.52 4 5 0 92 284.315 4 ↓
Mid Mid (pH 6-8) 0.64 3.42 -58.41 5 5 1 94 285.323 4 ↓

Analogs

34418955
34418955
34418956
34418956
34459915
34459915
34459916
34459916
39022616
39022616

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Popular Name: ethyl 1,4-dibenzylpiperazine-2-carboxylate ethyl 1,4-dibenzylpiperazine-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) 3.26 10.65 -34.27 1 4 1 34 339.459 7 ↓
Mid Mid (pH 6-8) 3.26 8.45 -5.88 0 4 0 33 338.451 7 ↓
Lo Low (pH 4.5-6) 3.26 10.78 -39.68 1 4 1 34 339.459 7 ↓

Analogs

34418955
34418955
34418956
34418956
34459915
34459915
34459916
34459916
39022616
39022616

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Popular Name: ethyl 1,4-dibenzylpiperazine-2-carboxylate ethyl 1,4-dibenzylpiperazine-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) 3.26 10.84 -32.12 1 4 1 34 339.459 7 ↓
Mid Mid (pH 6-8) 3.26 8.59 -5.32 0 4 0 33 338.451 7 ↓
Lo Low (pH 4.5-6) 3.26 10.92 -42.84 1 4 1 34 339.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine 3-(Trifluoromethyl)-4,5,6,7-tetr…

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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) 1.22 1.98 -45.63 3 3 1 45 192.164 1 ↓
Hi High (pH 8-9.5) 1.22 0.35 -33.62 1 3 -1 39 190.148 1 ↓
Hi High (pH 8-9.5) 1.22 1.72 -44.62 2 3 0 44 191.156 1 ↓

Analogs

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Popular Name: 1H-Imidazo[1,2-b]pyrazole 1H-Imidazo[1,2-b]pyrazole

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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) 0.49 2.94 -10.23 1 3 0 33 107.116 0 ↓
Lo Low (pH 4.5-6) 0.49 3.32 -28.38 2 3 1 34 108.124 0 ↓

Analogs

43220510
43220510

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Popular Name: 4-Bromobenzo[d]thiazol-2(3H)-one 4-Bromobenzo[d]thiazol-2(3H)-one

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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) 3.04 1.43 -41.35 0 2 -1 36 229.078 0 ↓
Mid Mid (pH 6-8) 2.58 3.38 -6.23 1 2 0 33 230.086 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine 2-Methyl-4,5,6,7-tetrahydro-3H-i…

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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
Hi High (pH 8-9.5) 0.09 1.03 -26.9 3 3 1 42 138.194 0 ↓
Hi High (pH 8-9.5) 0.09 0.62 -6.86 2 3 0 41 137.186 0 ↓
Hi High (pH 8-9.5) 0.09 0.61 -7.04 2 3 0 41 137.186 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Amino-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one 1-Amino-4,5-dihydro-1H-benzo[d]a…

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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) -1.47 0.91 -47.27 4 3 1 57 177.227 0 ↓
Mid Mid (pH 6-8) -1.47 0.56 -10.62 3 3 0 55 176.219 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Amino-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one 1-Amino-4,5-dihydro-1H-benzo[d]a…

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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) -1.47 0.91 -47.25 4 3 1 57 177.227 0 ↓
Mid Mid (pH 6-8) -1.47 0.83 -8.61 3 3 0 55 176.219 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1H-Pyrazol-3-yl)ethanone 1-(1H-Pyrazol-3-yl)ethanone

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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) 0.46 1.52 -7.23 1 3 0 46 110.116 1 ↓
Ref Reference (pH 7) 0.46 1.54 -8.03 1 3 0 46 110.116 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-bromo-1H-pyrrolo-[2,3-c]-pyridine-2-carboxylate Ethyl 5-bromo-1H-pyrrolo-[2,3-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) 2.66 4.41 -30.94 0 4 -1 53 268.09 3 ↓
Mid Mid (pH 6-8) 2.66 4.73 -6.46 1 4 0 55 269.098 3 ↓
Lo Low (pH 4.5-6) 2.66 5.18 -34.34 2 4 1 56 270.106 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole dihydrochloride 1,4,5,6-Tetrahydropyrrolo[3,4-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) -0.32 0.27 -43.73 3 3 1 45 110.14 0 ↓
Hi High (pH 8-9.5) -0.32 -1.29 -7.06 2 3 0 41 109.132 0 ↓
Hi High (pH 8-9.5) -0.32 -1.21 -6.7 2 3 0 41 109.132 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 3-oxopiperidine-4-carboxylate Ethyl 3-oxopiperidine-4-carboxylate

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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) -0.34 3.74 -54.1 2 4 1 60 172.204 3 ↓
Mid Mid (pH 6-8) -0.34 2.36 -9.79 1 4 0 55 171.196 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 3-oxopiperidine-4-carboxylate Ethyl 3-oxopiperidine-4-carboxylate

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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) -0.34 3.74 -54.09 2 4 1 60 172.204 3 ↓
Mid Mid (pH 6-8) -0.34 2.37 -8.75 1 4 0 55 171.196 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-3H-[1,2,3]triazolo[4,5-b]pyridine 6-bromo-3H-[1,2,3]triazolo[4,5-b…

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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) 1.34 1.59 -11.26 1 4 0 54 199.011 0 ↓
Mid Mid (pH 6-8) 1.34 1.38 -35.77 0 4 -1 53 198.003 0 ↓
Lo Low (pH 4.5-6) 1.34 1.66 -6.49 1 4 0 54 199.011 0 ↓

Analogs

8701129
8701129

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1H-benzimidazol-2-amine 5-methyl-1H-benzimidazol-2-amine

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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 4.83 -27.68 4 3 1 56 148.189 0 ↓
Ref Reference (pH 7) 1.66 4.84 -27.63 4 3 1 56 148.189 0 ↓
Mid Mid (pH 6-8) 1.66 4.36 -8.56 3 3 0 55 147.181 0 ↓

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