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

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Chloro-N-hydroxy-1H-indole-3-carboximidamide 5-Chloro-N-hydroxy-1H-indole-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) 1.19 1.91 -33.87 5 4 1 74 210.644 2 ↓
Ref Reference (pH 7) 1.06 1.92 -12.13 4 4 0 74 209.636 1 ↓
Lo Low (pH 4.5-6) 1.06 1.63 -34.61 5 4 1 76 210.644 1 ↓

Analogs

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Popular Name: 4-Chloro-N-hydroxy-1H-indole-3-carboximidamide 4-Chloro-N-hydroxy-1H-indole-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) 1.16 1.58 -30.33 5 4 1 74 210.644 2 ↓
Ref Reference (pH 7) 1.03 2.18 -11.93 4 4 0 74 209.636 1 ↓
Ref Reference (pH 7) 1.03 1.53 -8.63 4 4 0 74 209.636 1 ↓

Analogs

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Popular Name: Benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate Benzyl 6,7-dimethoxy-1,2,3,4-tet…

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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: 3-Methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole 3-Methyl-1,4,5,6-tetrahydropyrro…

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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) -0.10 0.83 -47.55 3 3 1 45 124.167 0 ↓
Hi High (pH 8-9.5) -0.10 -0.69 -5.9 2 3 0 41 123.159 0 ↓
Hi High (pH 8-9.5) -0.10 -0.65 -5.84 2 3 0 41 123.159 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-N-Boc-5,6,7,8-Tetrahydro-1,8-naphthyridin-2-acetic acid 8-N-Boc-5,6,7,8-Tetrahydro-1,8-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

Analogs

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Popular Name: 6-Chloro-4-iodonicotinonitrile 6-Chloro-4-iodonicotinonitrile

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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) 2.49 4.5 -3.72 0 2 0 37 264.453 0 ↓

Analogs

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Popular Name: Ethyl 5-bromo-1H-indazole-3-carboxylate Ethyl 5-bromo-1H-indazole-3-carb…

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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) 2.86 5.34 -6.01 1 4 0 55 269.098 3 ↓
Ref Reference (pH 7) 2.86 5.37 -8.29 1 4 0 55 269.098 3 ↓

Analogs

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Popular Name: 6-Bromo-2-phenylquinoline 6-Bromo-2-phenylquinoline

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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) 4.62 9.13 -6.62 0 1 0 13 284.156 1 ↓

Analogs

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Popular Name: Ethyl 7-(4-methoxyphenyl)-4,7-dioxoheptanoate Ethyl 7-(4-methoxyphenyl)-4,7-di…

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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) 1.70 8.3 -9.66 0 5 0 70 292.331 10 ↓

Analogs

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Popular Name: Ethyl 5-bromo-7-hydroxybenzofuran-2-carboxylate Ethyl 5-bromo-7-hydroxybenzofura…

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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) 3.20 4.32 -6.49 1 4 0 60 285.093 3 ↓
Hi High (pH 8-9.5) 3.20 5.09 -42.74 0 4 -1 63 284.085 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(tert-Butoxycarbonyl)-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylic acid 7-(tert-Butoxycarbonyl)-5,6,7,8-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 6.44 -46.44 0 6 -1 83 277.3 3 ↓
Lo Low (pH 4.5-6) 1.54 6.83 -41.92 1 6 0 84 278.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Chloro-1H-pyrazolo[3,4-b]pyridin-3-amine 5-Chloro-1H-pyrazolo[3,4-b]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) 1.16 1.9 -6.05 3 4 0 68 168.587 0 ↓
Mid Mid (pH 6-8) 1.16 1.84 -11.67 3 4 0 68 168.587 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-5-chloro-1H-pyrazolo[3,4-b]pyridine 3-Bromo-5-chloro-1H-pyrazolo[3,4…

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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) 2.48 3.44 -3.65 1 3 0 42 232.468 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-Hydroxyphenyl)-1-phenyl-1H-pyrazol-5(4H)-one 3-(4-Hydroxyphenyl)-1-phenyl-1H-…

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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) 2.52 5.32 -11.6 1 4 0 53 252.273 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(tert-Butoxycarbonyl)spiro[chromene-2,4'-piperidine]-4-carboxylic acid 1'-(tert-Butoxycarbonyl)spiro[ch…

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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 9.37 -51.94 0 6 -1 79 344.387 3 ↓
Lo Low (pH 4.5-6) 2.81 7.52 -9.77 1 6 0 76 345.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-(4-Chlorophenoxy)phenyl)-1H-imidazole 1-(4-(4-Chlorophenoxy)phenyl)-1H…

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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) 3.70 10.31 -7.06 0 3 0 27 270.719 3 ↓
Lo Low (pH 4.5-6) 3.70 10.82 -34.24 1 3 1 28 271.727 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(Pyridin-3-yl)imidazo[2,1-b]thiazole 6-(Pyridin-3-yl)imidazo[2,1-b]th…

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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 6.1 -11.23 0 3 0 30 201.254 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(Pyridin-2-yl)imidazo[2,1-b]thiazole 6-(Pyridin-2-yl)imidazo[2,1-b]th…

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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) 1.56 6.22 -11.4 0 3 0 30 201.254 1 ↓

Analogs

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Popular Name: Methyl 4-chloro-3-hydroxy-5-methoxythiophene-2-carboxylate Methyl 4-chloro-3-hydroxy-5-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) 2.16 2.91 -47.42 0 4 -1 59 221.641 3 ↓
Lo Low (pH 4.5-6) 2.16 2 -8.48 1 4 0 56 222.649 3 ↓

Analogs

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Popular Name: 4-(tert-Butoxycarbonyl(4-methoxybenzyl)amino)butanoic acid 4-(tert-Butoxycarbonyl(4-methoxy…

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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) 2.62 9.33 -50.9 0 6 -1 79 322.381 9 ↓
Lo Low (pH 4.5-6) 2.62 7.35 -13.55 1 6 0 76 323.389 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Bromo-2,5-dimethyl-2H-1,2,3-triazole 4-Bromo-2,5-dimethyl-2H-1,2,3-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) 1.01 1.86 -5.45 0 3 0 31 176.017 0 ↓

Analogs

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Popular Name: Ethyl 8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-4-carboxylate Ethyl 8-methoxy-2-oxo-2,3,4,5-te…

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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) 2.02 5.42 -8.04 1 5 0 65 263.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-4-carboxylate Ethyl 8-methoxy-2-oxo-2,3,4,5-te…

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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) 2.02 5.42 -8.03 1 5 0 65 263.293 4 ↓

Analogs

33835874
33835874
34534956
34534956
34534958
34534958
32143285
32143285

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5,6,7,8-Tetrahydroindolizin-8-yl)methanamine (S)-(5,6,7,8-Tetrahydroindolizin…

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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 3.64 -47.22 3 2 1 33 151.233 1 ↓

Analogs

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Popular Name: (2-(2-Fluorophenyl)-1H-imidazol-5-yl)methanol (2-(2-Fluorophenyl)-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) 1.74 2.54 -13.86 2 3 0 49 192.193 2 ↓
Mid Mid (pH 6-8) 1.74 2.55 -11.51 2 3 0 49 192.193 2 ↓
Mid Mid (pH 6-8) 1.74 2.72 -26.62 3 3 1 50 193.201 2 ↓

Analogs

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Popular Name: 4-Amino-5-chloro-6-ethoxypicolinic acid 4-Amino-5-chloro-6-ethoxypicolin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 1.25 -46.32 2 5 -1 88 215.616 3 ↓
Lo Low (pH 4.5-6) 1.54 2.04 -23.6 3 5 0 90 216.624 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-Methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine 5-(3-Methyl-1H-indazol-5-yl)-1,3…

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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) 1.94 2.97 -10.44 3 5 0 80 231.284 1 ↓

Analogs

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Popular Name: 3-Methyl-1H-indazole-5-carboxylic acid 3-Methyl-1H-indazole-5-carboxyli…

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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) 1.74 4.31 -51.65 1 4 -1 69 175.167 1 ↓
Mid Mid (pH 6-8) 1.74 4.33 -46.98 1 4 -1 69 175.167 1 ↓

Analogs

40443192
40443192

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Popular Name: Benzyl 4-hydroxypent-2-ynoate Benzyl 4-hydroxypent-2-ynoate

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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) 2.10 4.99 -7.31 1 3 0 47 204.225 3 ↓

Analogs

34027595
34027595

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Popular Name: Benzyl 4-hydroxypent-2-ynoate Benzyl 4-hydroxypent-2-ynoate

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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) 2.10 4.99 -7.31 1 3 0 47 204.225 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Benzyl-4-chloro-2-methyl-1H-pyrrolo[3,2-c]pyridine 3-Benzyl-4-chloro-2-methyl-1H-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) 3.98 7.75 -9.25 1 2 0 29 256.736 2 ↓
Lo Low (pH 4.5-6) 3.98 8.2 -30.59 2 2 1 30 257.744 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Aminobenzo[e][1,2,4]triazin-7-ol 3-Aminobenzo[e][1,2,4]triazin-7-ol

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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 0 -8.98 3 5 0 85 162.152 0 ↓
Hi High (pH 8-9.5) 0.50 0.75 -40.02 2 5 -1 88 161.144 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Bromothiazolo[5,4-b]pyrazine 6-Bromothiazolo[5,4-b]pyrazine

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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) 1.89 1.7 -9.4 0 3 0 39 216.063 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-Butyl 3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine]-1'-carboxylate tert-Butyl 3,4-dihydro-2H-spiro[…

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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 10.11 -5.85 0 3 0 30 301.43 2 ↓

Analogs

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Popular Name: tert-Butyl 2-(1-(4-(ethoxycarbonyl)phenyl)ethyl)hydrazinecarboxylate tert-Butyl 2-(1-(4-(ethoxycarbon…

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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) 3.40 6.96 -10.21 2 6 0 77 308.378 8 ↓

Analogs

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Popular Name: tert-Butyl 2-(1-(4-(ethoxycarbonyl)phenyl)ethyl)hydrazinecarboxylate tert-Butyl 2-(1-(4-(ethoxycarbon…

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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) 3.40 6.8 -9.83 2 6 0 77 308.378 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Bromo-6-methylbenzo[e][1,2,4]triazin-3-amine 7-Bromo-6-methylbenzo[e][1,2,4]t…

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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) 2.17 4.03 -5.9 2 4 0 65 239.076 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R)-1-(Aminomethyl)-4-(4-fluorobenzyl)cyclohexanol hydrochloride (1R,4R)-1-(Aminomethyl)-4-(4-flu…

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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) 1.82 3.86 -52.53 4 2 1 48 238.326 3 ↓
Hi High (pH 8-9.5) 1.82 3.55 -4.64 3 2 0 46 237.318 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-Dichloro-5-hydroxy-2-propyl-2,3-dihydro-1H-inden-1-one 6,7-Dichloro-5-hydroxy-2-propyl-…

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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 5.77 -10.15 1 2 0 37 259.132 2 ↓
Mid Mid (pH 6-8) 4.23 6.56 -38.69 0 2 -1 40 258.124 2 ↓

Analogs

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Popular Name: 6,7-Dichloro-5-hydroxy-2-propyl-2,3-dihydro-1H-inden-1-one 6,7-Dichloro-5-hydroxy-2-propyl-…

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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 5.77 -10.19 1 2 0 37 259.132 2 ↓
Mid Mid (pH 6-8) 4.23 6.56 -38.69 0 2 -1 40 258.124 2 ↓

Analogs

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Popular Name: 5-Bromo-4-methyl-1H-1,2,3-triazole hydrochloride 5-Bromo-4-methyl-1H-1,2,3-triazo…

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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) 0.94 0.75 -3.92 1 3 0 42 161.99 0 ↓
Hi High (pH 8-9.5) 0.94 0.77 -7.24 1 3 0 42 161.99 0 ↓
Mid Mid (pH 6-8) 0.94 0.73 -34.34 0 3 -1 40 160.982 0 ↓

Analogs

30678304
30678304

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Popular Name: 5,6,7,8-Tetrahydropyrido[3,4-b]pyrazine-7-carboxylic acid 5,6,7,8-Tetrahydropyrido[3,4-b]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) -1.92 1.63 -35.43 2 5 0 83 179.179 1 ↓
Hi High (pH 8-9.5) -1.92 0.36 -45.95 1 5 -1 78 178.171 1 ↓

Analogs

30678304
30678304

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7,8-Tetrahydropyrido[3,4-b]pyrazine-7-carboxylic acid 5,6,7,8-Tetrahydropyrido[3,4-b]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) -1.92 1.68 -35.03 2 5 0 83 179.179 1 ↓
Hi High (pH 8-9.5) -1.92 0.34 -46.16 1 5 -1 78 178.171 1 ↓

Analogs

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Popular Name: 6-Bromo-2-methyl-4-nitro-1H-benzo[d]imidazole 6-Bromo-2-methyl-4-nitro-1H-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) 2.19 5.43 -12.88 1 5 0 75 256.059 1 ↓
Hi High (pH 8-9.5) 2.19 5 -33.18 0 5 -1 73 255.051 1 ↓

Analogs

5312035
5312035

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Popular Name: 4-Methyl-3,4-dihydroquinoxalin-2(1H)-one 4-Methyl-3,4-dihydroquinoxalin-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) 1.40 2.82 -6.52 1 3 0 32 162.192 0 ↓

Analogs

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Popular Name: 5-(4-Bromophenyl)-2,4-dihydro-2-phenyl-3h-pyrazol-3-one 5-(4-Bromophenyl)-2,4-dihydro-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) 3.81 8.79 -9.88 0 3 0 33 315.17 2 ↓

Analogs

16478019
16478019
34939342
34939342

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-Dihydro-5-(4-fluorophenyl)-2-phenyl-3H-pyrazol-3-one 2,4-Dihydro-5-(4-fluorophenyl)-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) 2.94 7.98 -13 1 3 0 38 254.264 2 ↓
Ref Reference (pH 7) 3.16 8.24 -10.48 0 3 0 33 254.264 2 ↓
Mid Mid (pH 6-8) 3.40 6.12 -8.94 1 3 0 38 254.264 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(Pyridin-4-yl)imidazo[2,1-b]thiazole-5-carbaldehyde 6-(Pyridin-4-yl)imidazo[2,1-b]th…

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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) 1.45 5.51 -11.43 0 4 0 47 229.264 2 ↓
Lo Low (pH 4.5-6) 1.45 5.97 -44.88 1 4 1 49 230.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-1,3-dichloro-2-(4-methoxyphenoxy)benzene 5-Bromo-1,3-dichloro-2-(4-methox…

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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) 5.77 8.37 -3.96 0 2 0 18 348.023 3 ↓

Analogs

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Popular Name: 5-Bromo-1,3-dichloro-2-(3-isopropyl-4-methoxyphenoxy)benzene 5-Bromo-1,3-dichloro-2-(3-isopro…

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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) 6.74 10.39 -3.65 0 2 0 18 390.104 4 ↓

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