UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34355599
34355599
34355600
34355600
34355659
34355659

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Popular Name: (1,4-DIMETHYL-2-PIPERAZINYL)METHANOL (1,4-DIMETHYL-2-PIPERAZINYL)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) -0.41 -0.48 -30.19 2 3 1 28 145.226 1 ↓
Mid Mid (pH 6-8) -0.41 -0.46 -33.77 2 3 1 28 145.226 1 ↓
Mid Mid (pH 6-8) -0.41 -2.92 -4.98 1 3 0 27 144.218 1 ↓

Analogs

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Popular Name: 6-CHLORO-1,3-BENZOXAZOL-2(3H)-ONE 6-CHLORO-1,3-BENZOXAZOL-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) 2.29 0.73 -38.28 0 3 -1 49 168.559 0 ↓
Mid Mid (pH 6-8) 1.83 2.47 -9.52 1 3 0 46 169.567 0 ↓

Analogs

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Popular Name: 6-Nitrobenzo[d]thiazol-2(3H)-one 6-Nitrobenzo[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) 2.21 2.29 -28.71 0 5 -1 82 195.179 1 ↓
Mid Mid (pH 6-8) 1.75 3.38 -10.1 1 5 0 79 196.187 1 ↓

Analogs

37039588
37039588
43499852
43499852
43499855
43499855
43499864
43499864
43499867
43499867

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Popular Name: N,N-Dimethyl-2-piperazin-1-yl-acetamide N,N-Dimethyl-2-piperazin-1-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) -1.45 1.26 -34.57 2 4 1 37 172.252 2 ↓
Hi High (pH 8-9.5) -1.45 0.43 -43.6 2 4 1 40 172.252 2 ↓
Hi High (pH 8-9.5) -1.45 -0.99 -8.36 1 4 0 36 171.244 2 ↓

Analogs

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Popular Name: Ferrocenecarboxylic acid Ferrocenecarboxylic 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-5-methyl-3-(trifluoromethyl)-1H-pyrazole 4-Bromo-5-methyl-3-(trifluoromet…

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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) 2.41 2.99 -5.68 1 2 0 29 228.999 1 ↓
Hi High (pH 8-9.5) 2.41 2.86 -30.2 0 2 -1 27 227.991 1 ↓

Analogs

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Popular Name: 4-bromo-1h-pyrazole-3-carbonitrile 4-bromo-1h-pyrazole-3-carbonitrile

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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) 1.05 2 -8.31 1 3 0 52 171.985 0 ↓
Ref Reference (pH 7) 1.05 1.85 -4.09 1 3 0 52 171.985 0 ↓
Hi High (pH 8-9.5) 1.05 1.83 -26.78 0 3 -1 51 170.977 0 ↓

Analogs

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Popular Name: 5-Bromothiophene-2-carboxaldehyde oxime 5-Bromothiophene-2-carboxaldehyd…

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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) 3.19 2.07 -4.83 1 2 0 33 206.064 1 ↓

Analogs

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Popular Name: 5-Iodo-2-methyl-1H-imidazole 5-Iodo-2-methyl-1H-imidazole

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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 2.9 -6.53 1 2 0 29 208.002 0 ↓
Ref Reference (pH 7) 1.22 2.92 -4.65 1 2 0 29 208.002 0 ↓
Mid Mid (pH 6-8) 1.22 3.31 -31.37 2 2 1 30 209.01 0 ↓

Analogs

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Popular Name: (1R,2R)-(+)-1,2-Diphenylethylenediamine (1R,2R)-(+)-1,2-Diphenylethylene…

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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) -1.46 4.81 -130.19 6 2 2 55 214.312 3 ↓
Hi High (pH 8-9.5) -1.46 4.16 -3.41 4 2 0 52 212.296 3 ↓
Mid Mid (pH 6-8) -1.46 4.49 -41.34 5 2 1 54 213.304 3 ↓

Analogs

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Popular Name: 1-(2-Imidazol-1-yl-ethyl)-piperazine 1-(2-Imidazol-1-yl-ethyl)-pipera…

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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) -0.68 3.1 -47.29 2 4 1 38 181.263 3 ↓
Hi High (pH 8-9.5) -0.68 1.91 -6.33 1 4 0 33 180.255 3 ↓
Mid Mid (pH 6-8) -0.68 3.58 -86.53 3 4 2 39 182.271 3 ↓

Analogs

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Popular Name: 3-Amino-5-mercapto-1,2,4-triazole 3-Amino-5-mercapto-1,2,4-triazole

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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) -0.82 2.14 -11.71 4 4 0 70 116.149 0 ↓
Ref Reference (pH 7) -0.09 2.11 -41.85 3 4 -1 68 115.141 0 ↓

Analogs

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Popular Name: (1S,2S)-(-)-1,2-diphenylethylenediamine (1S,2S)-(-)-1,2-diphenylethylene…

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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) -1.46 4.81 -130.13 6 2 2 55 214.312 3 ↓
Hi High (pH 8-9.5) -1.46 4.35 -2.89 4 2 0 52 212.296 3 ↓
Mid Mid (pH 6-8) -1.46 4.58 -41.09 5 2 1 54 213.304 3 ↓

Analogs

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Popular Name: 4-bromo-3-methyl-1H-pyrazol-5-amine hydrobromide 4-bromo-3-methyl-1H-pyrazol-5-am…

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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) 0.88 1.01 -5.02 3 3 0 55 176.017 0 ↓
Hi High (pH 8-9.5) 0.52 1.27 -8.67 2 3 0 51 176.017 0 ↓
Hi High (pH 8-9.5) 0.52 1.29 -8.75 2 3 0 51 176.017 0 ↓

Analogs

37037832
37037832
37039567
37039567
37039811
37039811
37049277
37049277
37049283
37049283

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Popular Name: 1-(2-oxo-2-piperidin-1-ylethyl)piperazine 1-(2-oxo-2-piperidin-1-ylethyl)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) -0.10 3.29 -34.75 2 4 1 37 212.317 2 ↓
Hi High (pH 8-9.5) -0.10 2.48 -43.79 2 4 1 40 212.317 2 ↓
Hi High (pH 8-9.5) -0.10 1.07 -8.07 1 4 0 36 211.309 2 ↓

Analogs

23361495
23361495
23361502
23361502

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Popular Name: (R)-3-Amino-1-N-benzyl-pyrrolidine (R)-3-Amino-1-N-benzyl-pyrrolidine

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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) 0.74 4.53 -31.92 3 2 1 30 177.271 2 ↓
Mid Mid (pH 6-8) 0.74 2.39 -44 3 2 1 31 177.271 2 ↓
Lo Low (pH 4.5-6) 0.74 4.82 -117.51 4 2 2 32 178.279 2 ↓

Analogs

4290130
4290130

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Popular Name: Trifluoroacetamidine, tech. Trifluoroacetamidine, tech.

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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) 0.33 -0.59 -23.21 3 2 0 50 112.054 1 ↓
Mid Mid (pH 6-8) 0.33 -0.34 -35.3 2 2 -1 48 111.046 1 ↓

Analogs

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Popular Name: ETHYL 4-HYDROXY-2-(4-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXYLATE ETHYL 4-HYDROXY-2-(4-METHYLPHENY…

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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) 3.59 4.98 -57.87 0 4 -1 62 262.31 4 ↓
Mid Mid (pH 6-8) 3.59 6.02 -25.5 1 4 0 63 263.318 4 ↓

Analogs

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Popular Name: 2-methyl-1H-imidazole-4-carbaldehyde 2-methyl-1H-imidazole-4-carbalde…

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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) 0.04 1.63 -16.02 1 3 0 46 110.116 1 ↓
Ref Reference (pH 7) 0.04 1.57 -9.85 1 3 0 46 110.116 1 ↓
Mid Mid (pH 6-8) 0.04 2.04 -35.77 2 3 1 47 111.124 1 ↓

Analogs

34956916
34956916
34956919
34956919

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Popular Name: 3-phenyl-1H-pyrazole-4-carbaldehyde 3-phenyl-1H-pyrazole-4-carbaldehyde

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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) 1.71 4.2 -8.2 1 3 0 46 172.187 2 ↓

Analogs

31973068
31973068
31973069
31973069
31973071
31973071
31973074
31973074

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Popular Name: 3-imidazo[1,2-a]pyridin-2-ylpropanoic acid 3-imidazo[1,2-a]pyridin-2-ylprop…

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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) 1.24 6.21 -55.41 0 4 -1 57 189.194 3 ↓
Mid Mid (pH 6-8) 1.24 6.65 -50.4 1 4 0 59 190.202 3 ↓

Analogs

39712271
39712271

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Popular Name: 2-METHYLPIPERAZINE 2-METHYLPIPERAZINE

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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) -0.28 -1.72 -25.18 2 2 0 31 100.165 0 ↓
Mid Mid (pH 6-8) -0.28 -0.61 -36.24 3 2 1 29 101.173 0 ↓
Lo Low (pH 4.5-6) -0.28 0.74 -107.81 4 2 2 33 102.181 0 ↓

Analogs

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Popular Name: trans-2,5-Dimethylpiperazine trans-2,5-Dimethylpiperazine

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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) 0.40 -1.05 -23.72 2 2 0 31 114.192 0 ↓
Hi High (pH 8-9.5) 0.40 -1.13 -1.54 2 2 0 24 114.192 0 ↓
Mid Mid (pH 6-8) 0.40 0.05 -35.72 3 2 1 29 115.2 0 ↓

Analogs

33799774
33799774
33799775
33799775
33799776
33799776

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Popular Name: Piperazine-2-carboxylic acid dihydrochloride Piperazine-2-carboxylic acid dih…

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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 -1.42 -57.54 3 4 0 69 130.147 1 ↓
Hi High (pH 8-9.5) -2.83 -1.75 -43.99 2 4 -1 64 129.139 1 ↓
Mid Mid (pH 6-8) -2.83 -0.15 -90.67 4 4 1 73 131.155 1 ↓

Analogs

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Popular Name: Imidazol-1-yl-acetic acid Imidazol-1-yl-acetic 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

39123517
39123517

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Popular Name: 3-Hydroxy-2-nitropyridine 3-Hydroxy-2-nitropyridine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.73 3.51 -47.46 0 5 -1 82 139.09 1 ↓
Mid Mid (pH 6-8) 0.73 2.54 -14.92 1 5 0 79 140.098 1 ↓
Lo Low (pH 4.5-6) 0.73 2.76 -43.8 2 5 1 80 141.106 1 ↓

Analogs

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Popular Name: 3-(phenylsulfonyl)azetidine 3-(phenylsulfonyl)azetidine

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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) 0.44 1.57 -51.39 2 3 1 51 198.267 2 ↓
Mid Mid (pH 6-8) 0.44 -0.12 -9.33 1 3 0 46 197.259 2 ↓

Analogs

44672248
44672248

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Popular Name: Chlorzoxazone Chlorzoxazone

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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) 2.29 -0.12 -42.6 0 3 -1 49 168.559 0 ↓
Mid Mid (pH 6-8) 1.83 2.51 -6.85 1 3 0 46 169.567 0 ↓

Analogs

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Popular Name: 3-[(3-Methoxyphenyl)sulfonyl]azetidine hydrochloride 3-[(3-Methoxyphenyl)sulfonyl]aze…

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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) 0.47 0.87 -53.54 2 4 1 60 228.293 3 ↓
Mid Mid (pH 6-8) 0.47 -0.83 -10.95 1 4 0 55 227.285 3 ↓

Analogs

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Popular Name: N-Benzyl-N'-(carboethoxymethyl)piperazine N-Benzyl-N'-(carboethoxymethyl)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) 1.87 7.42 -36.16 1 4 1 34 263.361 6 ↓
Mid Mid (pH 6-8) 1.87 7.59 -38.51 1 4 1 34 263.361 6 ↓
Mid Mid (pH 6-8) 1.87 5.21 -5.83 0 4 0 33 262.353 6 ↓

Analogs

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Popular Name: (4-(4-(4-methyl-1H-imidazol-1-yl)phenyl)thiazol-2-yl)methanol (4-(4-(4-methyl-1H-imidazol-1-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 6.08 -38.37 2 4 1 52 272.353 3 ↓
Mid Mid (pH 6-8) 1.16 5.62 -12.97 1 4 0 51 271.345 3 ↓

Analogs

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Popular Name: QA-9587 QA-9587

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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) -1.27 -1.05 -86.02 4 6 2 74 242.323 3 ↓
Hi High (pH 8-9.5) -0.90 0.01 -53.1 3 6 1 69 241.315 3 ↓
Hi High (pH 8-9.5) -1.27 -2.4 -38.8 3 6 1 69 241.315 3 ↓

Analogs

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Popular Name: N'-hydroxymorpholine-4-carboxamidine N'-hydroxymorpholine-4-carboxami…

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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) -0.81 -0.22 -7.04 3 5 0 71 145.162 1 ↓

Analogs

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Popular Name: 6-chloro-1,8a-dihydro-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide 6-chloro-1,8a-dihydro-2-methylim…

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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-1,8a-dihydro-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide 6-chloro-1,8a-dihydro-2-methylim…

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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

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Popular Name: tert-butyl (1r,4r)-4-(5,6,7,8-tetrahydroquinolin-8-ylamino)cyclohexylcarbamate tert-butyl (1r,4r)-4-(5,6,7,8-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) 5.21 6.59 -6.8 2 5 0 63 345.487 5 ↓
Mid Mid (pH 6-8) 5.21 7.84 -37.98 3 5 1 68 346.495 5 ↓
Lo Low (pH 4.5-6) 5.21 6.78 -34.24 3 5 1 64 346.495 5 ↓

Analogs

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Popular Name: tert-butyl (1r,4r)-4-(5,6,7,8-tetrahydroquinolin-8-ylamino)cyclohexylcarbamate tert-butyl (1r,4r)-4-(5,6,7,8-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) 5.21 6.34 -8.63 2 5 0 63 345.487 5 ↓
Mid Mid (pH 6-8) 5.21 7.41 -39.32 3 5 1 68 346.495 5 ↓
Lo Low (pH 4.5-6) 5.21 6.92 -32.02 3 5 1 64 346.495 5 ↓

Analogs

23361495
23361495
23361502
23361502

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Popular Name: (S)-(+)-1-Benzyl-3-aminopyrrolidine (S)-(+)-1-Benzyl-3-aminopyrrolidine

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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) 0.74 4.86 -114.94 4 2 2 32 178.279 2 ↓
Mid Mid (pH 6-8) 0.74 2.43 -42.94 3 2 1 31 177.271 2 ↓
Lo Low (pH 4.5-6) 0.74 4.58 -32.39 3 2 1 30 177.271 2 ↓

Analogs

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Popular Name: Di-(2-pyridyl)(dicyclohexylphosphino)amine Di-(2-pyridyl)(dicyclohexylphosp…

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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) 5.14 15.26 -35.16 0 3 1 29 368.485 5 ↓
Mid Mid (pH 6-8) 5.14 15.1 -9.83 0 3 0 29 367.477 5 ↓
Mid Mid (pH 6-8) 5.14 15.68 -95.37 1 3 2 30 369.493 5 ↓

Analogs

1531008
1531008

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Popular Name: (2S,3S,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid (2S,3S,4S,5R)-2,3,4,5-Tetrahydro…

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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) -2.77 -5.54 -49.93 4 7 -1 138 193.131 5 ↓
Ref Reference (pH 7) -2.77 -5.47 -49.2 4 7 -1 138 193.131 5 ↓
Ref Reference (pH 7) -2.77 -4.49 -49.62 4 7 -1 138 193.131 5 ↓

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Popular Name: HATU HATU

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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) -3.62 4.44 -28.86 0 7 1 59 235.271 3 ↓
Ref Reference (pH 7) -2.81 4.06 -15.2 0 7 0 61 235.271 1 ↓
Mid Mid (pH 6-8) -2.81 0.53 -92.46 1 7 2 62 236.279 1 ↓

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Popular Name: 4-Fluoro-2-(1h-pyrazol-3-yl)phenol 4-Fluoro-2-(1h-pyrazol-3-yl)phenol

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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) 1.86 2.02 -7.85 2 3 0 49 178.166 1 ↓
Hi High (pH 8-9.5) 1.90 3.04 -50.58 0 3 -1 48 177.158 1 ↓
Hi High (pH 8-9.5) 1.86 2.65 -36.04 1 3 -1 52 177.158 1 ↓

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Popular Name: L-PHENYLALANINE ETHYL ESTER HYDROCHLORIDE L-PHENYLALANINE ETHYL ESTER HYDR…

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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

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Popular Name: 5-Amino-1H-pyrazole-4-carbonitrile 5-Amino-1H-pyrazole-4-carbonitrile

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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 0.3 -8.82 3 4 0 78 108.104 0 ↓
Ref Reference (pH 7) -0.39 0.31 -7.61 3 4 0 78 108.104 0 ↓

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896658
896658

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Popular Name: Metformin hydrochloride Metformin hydrochloride

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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) -1.13 3.38 -9.57 5 5 0 89 129.167 3 ↓
Mid Mid (pH 6-8) -1.26 2.21 -25.45 6 5 1 93 130.175 2 ↓
Lo Low (pH 4.5-6) -1.13 3.29 -32.15 6 5 1 91 130.175 3 ↓

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Popular Name: vitamin c vitamin 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) -4.12 -5.47 -13.37 2 6 0 107 175.116 2 ↓
Hi High (pH 8-9.5) -4.12 -4.62 -15.59 2 6 0 107 175.116 2 ↓
Hi High (pH 8-9.5) -0.93 -8.02 -141.02 3 6 -2 120 174.108 2 ↓

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Popular Name: 3-Methyl-2-butyl isothiocyanate 3-Methyl-2-butyl isothiocyanate

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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 4.35 -26.55 1 1 1 14 130.236 2 ↓
Hi High (pH 8-9.5) 3.06 3.89 -1.68 0 1 0 12 129.228 2 ↓

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Popular Name: 3-Methyl-2-butyl isothiocyanate 3-Methyl-2-butyl isothiocyanate

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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 4.52 -26.6 1 1 1 14 130.236 2 ↓
Hi High (pH 8-9.5) 3.06 4.04 -1.71 0 1 0 12 129.228 2 ↓

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Popular Name: Allyl isothiocyanate Allyl isothiocyanate

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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) 2.25 3.02 -27.34 1 1 1 14 100.166 2 ↓
Mid Mid (pH 6-8) 2.25 2.45 -1.96 0 1 0 12 99.158 2 ↓

Analogs

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Popular Name: ethyl 6-(4-(6-(3-fluorophenyl)pyridine-3-carboxamido)piperidin-1-yl)pyridazine-3-carboxylate ethyl 6-(4-(6-(3-fluorophenyl)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) 2.91 10.09 -16.37 1 8 0 97 449.486 7 ↓

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page.num = 1
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filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'broadpharm' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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