UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34484666
34484666

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Fluoro-1-(4-methoxyphenyl)ethanamine 2-Fluoro-1-(4-methoxyphenyl)etha…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

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) -0.22 2.68 -46.88 3 2 1 37 170.207 3 ↓
Hi High (pH 8-9.5) -0.22 2.37 -3.74 2 2 0 35 169.199 3 ↓

Analogs

34484666
34484666

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Fluoro-1-(4-methoxyphenyl)ethanamine 2-Fluoro-1-(4-methoxyphenyl)etha…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

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) -0.22 2.68 -46.89 3 2 1 37 170.207 3 ↓
Hi High (pH 8-9.5) -0.22 2.35 -4.58 2 2 0 35 169.199 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Fluoro-1-phenylethanamine 2-Fluoro-1-phenylethanamine

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

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 3.36 -43.32 3 1 1 28 140.181 2 ↓
Hi High (pH 8-9.5) -0.28 3.05 -2.48 2 1 0 26 139.173 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Fluoro-1-phenylethanamine 2-Fluoro-1-phenylethanamine

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

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 3.36 -43.36 3 1 1 28 140.181 2 ↓
Hi High (pH 8-9.5) -0.28 3.03 -3.07 2 1 0 26 139.173 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Fluoro-1-(4-fluorophenyl)ethanamine 2-Fluoro-1-(4-fluorophenyl)ethan…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

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) -0.11 3.43 -48.92 3 1 1 28 158.171 2 ↓
Mid Mid (pH 6-8) -0.11 3.12 -3.11 2 1 0 26 157.163 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Fluoro-1-(4-fluorophenyl)ethanamine 2-Fluoro-1-(4-fluorophenyl)ethan…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

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) -0.11 3.43 -48.95 3 1 1 28 158.171 2 ↓
Mid Mid (pH 6-8) -0.11 3.1 -3.88 2 1 0 26 157.163 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-Bromophenyl)-3-hydroxycyclobutanecarboxylic acid 1-(4-Bromophenyl)-3-hydroxycyclo…

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

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) 1.79 5.18 -117.1 0 3 -2 63 269.094 2 ↓
Mid Mid (pH 6-8) 1.79 4.63 -46.87 1 3 -1 60 270.102 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-Chlorophenyl)-3-hydroxycyclobutanecarboxylic acid 1-(4-Chlorophenyl)-3-hydroxycycl…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 5.08 -117.11 0 3 -2 63 224.643 2 ↓
Mid Mid (pH 6-8) 1.66 4.53 -46.99 1 3 -1 60 225.651 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Amino-3-(4-bromophenyl)cyclobutanol 3-Amino-3-(4-bromophenyl)cyclobu…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 2.1 -55.61 3 2 0 51 242.116 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-Bromophenyl)-2-fluoroethanamine 1-(3-Bromophenyl)-2-fluoroethana…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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) 0.51 3.98 -47.74 3 1 1 28 219.077 2 ↓
Mid Mid (pH 6-8) 0.51 3.68 -2.35 2 1 0 26 218.069 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-Bromophenyl)-2-fluoroethanamine 1-(3-Bromophenyl)-2-fluoroethana…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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) 0.51 3.98 -44.98 3 1 1 28 219.077 2 ↓
Mid Mid (pH 6-8) 0.51 3.65 -3.17 2 1 0 26 218.069 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl 5-bromo-2-methyl-3-nitrobenzoate Methyl 5-bromo-2-methyl-3-nitrob…

Find On: PubMed — Wikipedia — Google

Vendors

And 25 More

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 6.79 -5.08 0 5 0 72 274.07 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-Amino-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one 6-(4-Amino-3-nitrophenyl)-5-meth…

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

Activity (Go SEA)

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) 1.17 2.84 -14.63 3 7 0 113 248.242 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-Amino-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one 6-(4-Amino-3-nitrophenyl)-5-meth…

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

Activity (Go SEA)

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) 1.17 2.95 -16.57 3 7 0 113 248.242 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyrrole-3-carboxylic acid Pyrrole-3-carboxylic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 56 More

Activity (Go SEA)

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) 0.35 2.07 -55.69 1 3 -1 56 110.092 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 4-(4-methoxyphenyl)-1H-imidazole-5-; carboxylate Ethyl 4-(4-methoxyphenyl)-1H-imi…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 6.28 -12.42 1 5 0 64 246.266 5 ↓

Analogs

38271958
38271958

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 4-p-tolyl-1H-imidazole-5-carboxylate Ethyl 4-p-tolyl-1H-imidazole-5-c…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 7.65 -11.18 1 4 0 55 230.267 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dimethyl adipimidate dihydrochloride Dimethyl adipimidate dihydrochlo…

Find On: PubMed — Wikipedia — Google

Vendors

And 11 More

Activity (Go SEA)

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 -1.95 -5.34 2 4 0 66 172.228 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Bromo-2,5-difluoronitrobenzene 4-Bromo-2,5-difluoronitrobenzene

Find On: PubMed — Wikipedia — Google

Vendors

And 33 More

Activity (Go SEA)

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) 2.89 2.34 -4.16 0 3 0 46 237.987 1 ↓

Analogs

26254148
26254148

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-nitro-1h-pyrazole 3-methyl-4-nitro-1h-pyrazole

Find On: PubMed — Wikipedia — Google

Vendors

And 48 More

Activity (Go SEA)

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) 0.43 2.2 -7.98 1 5 0 75 127.103 1 ↓
Ref Reference (pH 7) 0.43 2.18 -7.34 1 5 0 75 127.103 1 ↓
Hi High (pH 8-9.5) 0.43 2.04 -29.61 0 5 -1 73 126.095 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-Fluorophenyl)oxetan-3-amine hydrochloride 3-(4-Fluorophenyl)oxetan-3-amine…

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

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 1.55 -47.06 3 2 1 37 168.191 1 ↓
Mid Mid (pH 6-8) 1.38 1.14 -4.64 2 2 0 35 167.183 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-Methoxyphenyl)oxetan-3-amine hydrochloride 3-(4-Methoxyphenyl)oxetan-3-amin…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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) 1.28 0.78 -45.44 3 3 1 46 180.227 2 ↓
Mid Mid (pH 6-8) 1.28 0.41 -4.6 2 3 0 44 179.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-bromoethyl)benzoic acid 4-(2-bromoethyl)benzoic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 12 More

Activity (Go SEA)

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) 2.76 0.33 -50.03 0 2 -1 40 228.065 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-(4-Fluoro-3-methylphenyl)ethanamine hydrochloride (S)-1-(4-Fluoro-3-methylphenyl)e…

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

Activity (Go SEA)

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 3.95 -47.34 3 1 1 28 154.208 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-hydroxypropyl)-1H-1,2,3-triazole-4-carboxylic acid 1-(2-hydroxypropyl)-1H-1,2,3-tri…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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) -0.60 -0.26 -52.71 1 6 -1 91 170.148 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-hydroxypropyl)-1H-1,2,3-triazole-4-carboxylic acid 1-(2-hydroxypropyl)-1H-1,2,3-tri…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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) -0.60 -0.12 -53.72 1 6 -1 91 170.148 3 ↓

Analogs

34973660
34973660
36379848
36379848
47843872
47843872

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxylic acid 1-(2-methoxyethyl)-1H-1,2,3-tria…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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) -0.35 0.37 -50.97 0 6 -1 80 170.148 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-propyl-1H-1,2,3-triazole-4-carboxylic acid 1-propyl-1H-1,2,3-triazole-4-car…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

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) 0.54 3.06 -50.13 0 5 -1 71 154.149 3 ↓

Analogs

37024515
37024515
37113849
37113849
34973654
34973654
34973660
34973660
34973682
34973682

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxylic acid 1-(2-hydroxyethyl)-1H-1,2,3-tria…

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

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 -1.05 -49.24 1 6 -1 91 156.121 3 ↓

Analogs

52221446
52221446
52222885
52222885
52222887
52222887

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-hydroxy-2-methylpropyl)-1H-1,2,3-triazole-4-carboxylic acid 1-(2-hydroxy-2-methylpropyl)-1H-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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) -0.16 0.78 -54.34 1 6 -1 91 184.175 3 ↓

Analogs

52221630
52221630

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-1H-1,2,3-triazole-4-carboxylic acid 1-isopropyl-1H-1,2,3-triazole-4-…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

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 2.85 -50.37 0 5 -1 71 154.149 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1H-1,2,3-triazole-4-carboxylic acid 1-ethyl-1H-1,2,3-triazole-4-carb…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 2.31 -50.76 0 5 -1 71 140.122 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-(4-chloro-3-fluorophenyl)ethanamine hydrochloride (S)-1-(4-chloro-3-fluorophenyl)e…

Find On: PubMed — Wikipedia — Google

Vendors

And 21 More

Activity (Go SEA)

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 3.82 -51.01 3 1 1 28 174.626 1 ↓
Hi High (pH 8-9.5) 0.57 3.52 -2.68 2 1 0 26 173.618 1 ↓
Hi High (pH 8-9.5) 2.78 4.36 -4.19 0 1 0 13 204.042 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-3-methylphenyl)methanamine (4-chloro-3-methylphenyl)methana…

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

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) 2.18 3.62 -47.42 3 1 1 28 156.636 1 ↓
Hi High (pH 8-9.5) 2.18 3.22 -2.46 2 1 0 26 155.628 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Amino-5-iodonicotinic acid 2-Amino-5-iodonicotinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 13 More

Activity (Go SEA)

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 3.34 -39.34 2 4 -1 79 263.014 1 ↓
Mid Mid (pH 6-8) 1.27 3.82 -35.77 3 4 0 80 264.022 1 ↓

Analogs

34538489
34538489

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Amino-5-iodonicotinic acid 6-Amino-5-iodonicotinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

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) 1.11 3.2 -43.08 2 4 -1 79 263.014 1 ↓
Mid Mid (pH 6-8) 1.11 3.67 -39.33 3 4 0 80 264.022 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethynylbenzoic acid 3-ethynylbenzoic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

Activity (Go SEA)

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) 1.59 5.3 -52.57 0 2 -1 40 145.137 1 ↓

Analogs

34436636
34436636
38236336
38236336

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-3-quinolinecarboxylic acid 1-Cyclopropyl-6,7-difluoro-8-met…

Find On: PubMed — Wikipedia — Google

Vendors

And 47 More

Activity (Go SEA)

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) 0.05 8 -58.22 0 5 -1 71 294.233 3 ↓
Lo Low (pH 4.5-6) 0.05 7.18 -23.23 1 5 0 75 295.241 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-4-fluoro-5-nitrophenol 2-Chloro-4-fluoro-5-nitrophenol

Find On: PubMed — Wikipedia — Google

Vendors

And 42 More

Activity (Go SEA)

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 2.93 -6.53 1 4 0 66 191.545 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetoxybenzoic acid 3-acetoxybenzoic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 20 More

Activity (Go SEA)

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 5.35 -56.58 0 4 -1 66 179.151 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetoxy-4-methoxybenzoic acid 3-acetoxy-4-methoxybenzoic acid

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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) 0.99 2.6 -54.2 0 5 -1 75 209.177 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-(methylsulfanyl)propanoic acid 2-methyl-3-(methylsulfanyl)propa…

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

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) 0.83 4.65 -41.78 0 2 -1 40 133.192 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-(methylsulfanyl)propanoic acid 2-methyl-3-(methylsulfanyl)propa…

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

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) 0.83 4.67 -42.44 0 2 -1 40 133.192 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(piperidin-4-yl)acetamide 2-(piperidin-4-yl)acetamide

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

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) -0.29 -0.15 -40.76 4 3 1 60 143.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl 4-imidazolecarboxylate Methyl 4-imidazolecarboxylate

Find On: PubMed — Wikipedia — Google

Vendors

And 68 More

Activity (Go SEA)

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) 0.00 2.7 -11.2 1 4 0 55 126.115 2 ↓
Lo Low (pH 4.5-6) 0.00 3.17 -39.81 2 4 1 56 127.123 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Imidazole-4-carboxylic acid 1H-Imidazole-4-carboxylic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 76 More

Activity (Go SEA)

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) -0.26 1.65 -63.03 1 4 -1 69 111.08 1 ↓
Mid Mid (pH 6-8) -0.26 2.09 -49.92 2 4 0 70 112.088 1 ↓

Analogs

1849692
1849692
2521573
2521573
1587797
1587797

Draw Identity 99% 90% 80% 70%

Popular Name: N-Methyliminodiacetic acid N-Methyliminodiacetic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 24 More

Activity (Go SEA)

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 4.22 -49.39 1 5 -1 85 146.122 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid 3-(4-chlorophenyl)-1-methyl-1H-p…

Find On: PubMed — Wikipedia — Google

Vendors

And 30 More

Activity (Go SEA)

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) 2.55 6 -42.28 0 4 -1 58 235.65 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-Chloro-phenyl)-1-methyl-1H-pyrazole-3-carboxylic acid 5-(4-Chloro-phenyl)-1-methyl-1H-…

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

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) 2.55 0.62 -55.67 0 4 -1 58 235.65 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxylic acid 3-(4-chlorophenyl)-4-methyl-1H-p…

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

Activity (Go SEA)

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 6.13 -40.93 1 4 -1 69 235.65 2 ↓

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = cvchem
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'cvchem' 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

Permalink

//zinc12.docking.org/results/combination?catalog.name=cvchem&filter.purchasability=purchasable

Embed Link to Results