UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: YA-6468 YA-6468

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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) 2.75 7.6 -50.03 0 3 -1 53 230.218 2 ↓
Lo Low (pH 4.5-6) 2.75 8.04 -47.14 1 3 0 54 231.226 2 ↓

Analogs

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Popular Name: YA-6536 YA-6536

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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) 2.75 7.35 -47.07 0 3 -1 53 230.218 2 ↓
Lo Low (pH 4.5-6) 2.75 7.8 -45.81 1 3 0 54 231.226 2 ↓

Analogs

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Popular Name: YA-7743 YA-7743

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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) 2.88 6.81 -47.6 0 4 -1 62 262.672 3 ↓

Analogs

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Popular Name: 5-(4-fluoro-2-methyl-phenyl)pyridine-3-carboxylic 5-(4-fluoro-2-methyl-phenyl)pyri…

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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) 2.75 7.35 -44.26 0 3 -1 53 230.218 2 ↓
Lo Low (pH 4.5-6) 2.75 7.8 -44.14 1 3 0 54 231.226 2 ↓

Analogs

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Popular Name: 5-[4-(difluoromethylsulfanyl)phenyl]pyridine-3-carboxylic 5-[4-(difluoromethylsulfanyl)phe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 7.98 -48.82 0 3 -1 53 280.275 4 ↓
Lo Low (pH 4.5-6) 3.21 8.43 -49.27 1 3 0 54 281.283 4 ↓

Analogs

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Popular Name: YA-6519 YA-6519

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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) 2.75 7.39 -45.07 0 3 -1 53 230.218 2 ↓
Lo Low (pH 4.5-6) 2.75 7.84 -46.83 1 3 0 54 231.226 2 ↓

Analogs

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Popular Name: 5-(3,4-diethoxyphenyl)pyridine-3-carboxylic 5-(3,4-diethoxyphenyl)pyridine-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) 2.61 7.74 -47.12 0 5 -1 71 286.307 6 ↓
Lo Low (pH 4.5-6) 2.61 8.19 -46.99 1 5 0 73 287.315 6 ↓

Analogs

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Popular Name: 5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic 5-(3,4,5-trifluorophenyl)pyridin…

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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) 2.56 6.87 -43.28 0 3 -1 53 252.171 2 ↓
Lo Low (pH 4.5-6) 2.56 7.32 -50.45 1 3 0 54 253.179 2 ↓

Analogs

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Popular Name: 5-(2,6-difluoro-4-methoxy-phenyl)pyridine-3-carboxylic 5-(2,6-difluoro-4-methoxy-phenyl…

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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) 2.45 6.31 -47.79 0 4 -1 62 264.207 3 ↓
Lo Low (pH 4.5-6) 2.45 6.76 -42.42 1 4 0 63 265.215 3 ↓

Analogs

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Popular Name: 5-(2,3,5,6-tetramethylphenyl)pyridine-3-carboxylic 5-(2,3,5,6-tetramethylphenyl)pyr…

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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) 3.79 9.04 -46.59 0 3 -1 53 254.309 2 ↓
Lo Low (pH 4.5-6) 3.79 9.48 -41.51 1 3 0 54 255.317 2 ↓

Analogs

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Popular Name: 5-(2,4,6-trimethoxyphenyl)pyridine-3-carboxylic 5-(2,4,6-trimethoxyphenyl)pyridi…

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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) 2.24 4.95 -52.49 0 6 -1 81 288.279 5 ↓
Lo Low (pH 4.5-6) 2.24 5.4 -42.78 1 6 0 82 289.287 5 ↓

Analogs

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Popular Name: 5-(2,3,4,5,6-pentamethylphenyl)pyridine-3-carboxylic 5-(2,3,4,5,6-pentamethylphenyl)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) 4.17 9.42 -47.25 0 3 -1 53 268.336 2 ↓
Lo Low (pH 4.5-6) 4.17 9.86 -41.63 1 3 0 54 269.344 2 ↓

Analogs

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Popular Name: 5-(2,3,5,6-tetrachlorophenyl)pyridine-3-carboxylic 5-(2,3,5,6-tetrachlorophenyl)pyr…

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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) 4.34 8.62 -42.76 0 3 -1 53 335.981 2 ↓

Analogs

41248156
41248156

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Popular Name: 5-(2,4,6-trimethylphenyl)pyridine-3-carboxylic 5-(2,4,6-trimethylphenyl)pyridin…

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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) 3.42 8.54 -46.27 0 3 -1 53 240.282 2 ↓
Lo Low (pH 4.5-6) 3.42 8.99 -41.66 1 3 0 54 241.29 2 ↓

Analogs

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Popular Name: 5-[4-[(1R)-1-methylpropyl]phenyl]pyridine-3-carboxylic 5-[4-[(1R)-1-methylpropyl]phenyl…

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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) 4.07 9.26 -46.64 0 3 -1 53 254.309 4 ↓
Lo Low (pH 4.5-6) 4.07 9.71 -44.7 1 3 0 54 255.317 4 ↓

Analogs

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Popular Name: 5-[4-[(1S)-1-methylpropyl]phenyl]pyridine-3-carboxylic 5-[4-[(1S)-1-methylpropyl]phenyl…

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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) 4.07 9.26 -46.62 0 3 -1 53 254.309 4 ↓
Lo Low (pH 4.5-6) 4.07 9.71 -44.69 1 3 0 54 255.317 4 ↓

Analogs

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Popular Name: 5-(4-butylphenyl)pyridine-3-carboxylic 5-(4-butylphenyl)pyridine-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) 4.08 9.69 -46.8 0 3 -1 53 254.309 5 ↓
Lo Low (pH 4.5-6) 4.08 10.14 -44.65 1 3 0 54 255.317 5 ↓

Analogs

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Popular Name: 5-(4-propylphenyl)pyridine-3-carboxylic 5-(4-propylphenyl)pyridine-3-car…

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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) 3.52 8.91 -46.74 0 3 -1 53 240.282 4 ↓
Lo Low (pH 4.5-6) 3.52 9.36 -44.69 1 3 0 54 241.29 4 ↓

Analogs

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Popular Name: 5-(4-isobutylphenyl)pyridine-3-carboxylic 5-(4-isobutylphenyl)pyridine-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) 3.52 9.37 -46.83 0 3 -1 53 254.309 4 ↓
Lo Low (pH 4.5-6) 3.52 9.82 -44.6 1 3 0 54 255.317 4 ↓

Analogs

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Popular Name: YA-6961 YA-6961

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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) 2.65 6.58 -46.37 0 4 -1 62 242.254 3 ↓
Lo Low (pH 4.5-6) 2.65 7.03 -43.59 1 4 0 63 243.262 3 ↓

Analogs

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Popular Name: YA-7369 YA-7369

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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) 2.56 7.07 -45.08 0 3 -1 53 252.171 2 ↓
Lo Low (pH 4.5-6) 2.56 7.52 -41.84 1 3 0 54 253.179 2 ↓

Analogs

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Popular Name: YA-7709 YA-7709

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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) 2.88 6.54 -49.6 0 4 -1 62 262.672 3 ↓
Lo Low (pH 4.5-6) 2.88 6.99 -51.64 1 4 0 63 263.68 3 ↓

Analogs

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Popular Name: YA-6978 YA-6978

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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) 2.65 6.73 -47.03 0 4 -1 62 242.254 3 ↓
Lo Low (pH 4.5-6) 2.65 7.18 -45.6 1 4 0 63 243.262 3 ↓

Analogs

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Popular Name: YA-7131 YA-7131

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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) 2.36 6.06 -50.77 0 4 -1 62 246.217 3 ↓
Lo Low (pH 4.5-6) 2.36 6.51 -53.64 1 4 0 63 247.225 3 ↓

Analogs

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Popular Name: YA-7097 YA-7097

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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) 2.36 6.22 -50.74 0 4 -1 62 246.217 3 ↓
Lo Low (pH 4.5-6) 2.36 6.67 -50.1 1 4 0 63 247.225 3 ↓

Analogs

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Popular Name: YA-7828 YA-7828

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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) 3.50 7.77 -46.29 0 3 -1 53 267.091 2 ↓

Analogs

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Popular Name: 5-[3-(trifluoromethoxy)phenyl]pyridin-2-amine 5-[3-(trifluoromethoxy)phenyl]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) 3.43 4.67 -6.14 2 3 0 48 254.211 3 ↓
Mid Mid (pH 6-8) 3.43 5.14 -35.62 3 3 1 49 255.219 3 ↓

Analogs

2568847
2568847

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Popular Name: 2-methyl-3-(p-tolyl)pyridine 2-methyl-3-(p-tolyl)pyridine

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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) 3.33 7.45 -4.64 0 1 0 13 183.254 1 ↓
Lo Low (pH 4.5-6) 3.33 7.87 -30.57 1 1 1 14 184.262 1 ↓

Analogs

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Popular Name: 5-(2-bromo-5-methyl-phenyl)-N,N-diethyl-pyridine-3-carboxamide 5-(2-bromo-5-methyl-phenyl)-N,N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.55 8.78 -7.93 0 3 0 33 347.256 4 ↓

Analogs

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Popular Name: 5-(2-bromo-6-methyl-phenyl)-N,N-diethyl-pyridine-3-carboxamide 5-(2-bromo-6-methyl-phenyl)-N,N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 9.01 -8.9 0 3 0 33 347.256 4 ↓

Analogs

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Popular Name: 5-(2-bromo-4-methyl-phenyl)-N,N-diethyl-pyridine-3-carboxamide 5-(2-bromo-4-methyl-phenyl)-N,N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.55 9.11 -9.92 0 3 0 33 347.256 4 ↓

Analogs

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Popular Name: 5-(3-ethoxy-5-methyl-phenyl)-N,N-diethyl-pyridine-3-carboxamide 5-(3-ethoxy-5-methyl-phenyl)-N,N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.17 8.74 -9.41 0 4 0 42 312.413 6 ↓

Analogs

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Popular Name: 5-(3-ethoxy-2-methyl-phenyl)-N,N-diethyl-pyridine-3-carboxamide 5-(3-ethoxy-2-methyl-phenyl)-N,N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 8.78 -10.03 0 4 0 42 312.413 6 ↓

Analogs

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Popular Name: 5-(3-ethoxy-4-methyl-phenyl)-N,N-diethyl-pyridine-3-carboxamide 5-(3-ethoxy-4-methyl-phenyl)-N,N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.17 8.81 -10.15 0 4 0 42 312.413 6 ↓

Analogs

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Popular Name: 5-(5-ethoxy-2-methyl-phenyl)-N,N-diethyl-pyridine-3-carboxamide 5-(5-ethoxy-2-methyl-phenyl)-N,N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.17 8.7 -8.75 0 4 0 42 312.413 6 ↓

Analogs

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Popular Name: 5-(3-acetamido-2,5,6-trimethyl-phenyl)-N,N-diethyl-pyridine-3-carboxamide 5-(3-acetamido-2,5,6-trimethyl-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) 2.71 8.6 -12.69 1 5 0 62 353.466 5 ↓

Analogs

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Popular Name: 5-(3-Nitrophenyl)nicotinic acid 5-(3-Nitrophenyl)nicotinic 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
Ref Reference (pH 7) 2.15 7.39 -44.38 0 6 -1 99 243.198 3 ↓

Analogs

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Popular Name: 5-(4-Trifluoromethoxyphenyl)-nicotinic acid 5-(4-Trifluoromethoxyphenyl)-nic…

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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) 3.18 6.48 -46.04 0 4 -1 62 282.197 4 ↓
Lo Low (pH 4.5-6) 3.18 6.93 -48.6 1 4 0 63 283.205 4 ↓

Analogs

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Popular Name: 5-(2-bromophenyl)pyridine-3-carboxylic 5-(2-bromophenyl)pyridine-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) 2.98 7.25 -45.34 0 3 -1 53 277.097 2 ↓

Analogs

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Popular Name: 5-[3-(Trifluoromethoxy)phenyl]nicotinic Acid 5-[3-(Trifluoromethoxy)phenyl]ni…

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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) 3.16 6.48 -43.4 0 4 -1 62 282.197 4 ↓
Lo Low (pH 4.5-6) 3.16 6.93 -43.61 1 4 0 63 283.205 4 ↓

Analogs

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Popular Name: 5-(3-nitrophenyl)pyridine-3-carbaldehyde 5-(3-nitrophenyl)pyridine-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) 2.37 6.55 -16.08 0 5 0 76 228.207 3 ↓

Analogs

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Popular Name: 5-(3-Chlorophenyl)nicotinaldehyde 5-(3-Chlorophenyl)nicotinaldehyde

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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) 3.09 6.37 -8.42 0 2 0 30 217.655 2 ↓

Analogs

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Popular Name: 5-(2-Chlorophenyl)nicotinaldehyde 5-(2-Chlorophenyl)nicotinaldehyde

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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 6.38 -9.23 0 2 0 30 217.655 2 ↓

Analogs

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Popular Name: 5-(4-Chlorophenyl)nicotinaldehyde 5-(4-Chlorophenyl)nicotinaldehyde

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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) 3.11 6.37 -9.26 0 2 0 30 217.655 2 ↓

Analogs

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Popular Name: 5-(p-Tolyl)nicotinaldehyde 5-(p-Tolyl)nicotinaldehyde

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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) 2.88 6.53 -8.73 0 2 0 30 197.237 2 ↓

Analogs

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Popular Name: 5-(4-bromophenyl)pyridine-3-carbaldehyde 5-(4-bromophenyl)pyridine-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) 3.24 6.47 -9.17 0 2 0 30 262.106 2 ↓

Analogs

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Popular Name: 5-(3,5-Bis(trifluoromethyl)phenyl)nicotinaldehyde 5-(3,5-Bis(trifluoromethyl)pheny…

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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) 4.15 7.86 -9.78 0 2 0 30 319.204 4 ↓

Analogs

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Popular Name: 5-(o-Tolyl)nicotinaldehyde 5-(o-Tolyl)nicotinaldehyde

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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 6.45 -7.64 0 2 0 30 197.237 2 ↓

Analogs

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Popular Name: 5-[2-(Trifluoromethoxy)phenyl]-3-pyridinecarbaldehyde 5-[2-(Trifluoromethoxy)phenyl]-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 5.97 -10.03 0 3 0 39 267.206 4 ↓

Analogs

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Popular Name: (5-(3-Chlorophenyl)pyridin-3-yl)methanol (5-(3-Chlorophenyl)pyridin-3-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) 2.63 3.95 -6.88 1 2 0 33 219.671 2 ↓

Parameters Provided:

ring.id = 3589
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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