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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-1-(benzothiophen-3-yl)ethyl]-N'-(4-cyanophenyl)oxamide N-[(1S)-1-(benzothiophen-3-yl)et…

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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 7.5 -10.01 2 5 0 82 349.415 4 ↓
Hi High (pH 8-9.5) 3.02 6.7 -41.54 1 5 -1 88 348.407 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(benzothiophen-3-yl)ethyl]-N'-(3-cyanophenyl)oxamide N-[(1R)-1-(benzothiophen-3-yl)et…

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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 7.47 -11.71 2 5 0 82 349.415 4 ↓
Hi High (pH 8-9.5) 2.99 6.64 -42.39 1 5 -1 88 348.407 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(benzothiophen-3-yl)ethyl]-N'-(3-cyanophenyl)oxamide N-[(1S)-1-(benzothiophen-3-yl)et…

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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 7.49 -11.86 2 5 0 82 349.415 4 ↓
Hi High (pH 8-9.5) 2.99 6.67 -42.23 1 5 -1 88 348.407 4 ↓

Analogs

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Popular Name: (3S,8aS)-3-propylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione (3S,8aS)-3-propylhexahydropyrrol…

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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) 0.45 2.27 -8.19 1 4 0 49 196.25 2 ↓

Analogs

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Popular Name: N-[(1R)-1-(benzothiophen-3-yl)ethyl]-N'-(3-pyridyl)oxamide N-[(1R)-1-(benzothiophen-3-yl)et…

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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) 2.00 5.34 -8.33 2 5 0 71 325.393 4 ↓
Hi High (pH 8-9.5) 2.19 4.46 -48.35 1 5 -1 77 324.385 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(benzothiophen-3-yl)ethyl]-N'-(3-pyridyl)oxamide N-[(1S)-1-(benzothiophen-3-yl)et…

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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) 2.00 5.37 -8.39 2 5 0 71 325.393 4 ↓
Hi High (pH 8-9.5) 2.19 4.49 -48.06 1 5 -1 77 324.385 4 ↓

Analogs

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Popular Name: N-[(3-fluoro-4-isopropoxy-phenyl)methyl]-N'-(3-pyridyl)oxamide N-[(3-fluoro-4-isopropoxy-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) 1.44 4.04 -10.33 2 6 0 80 331.347 6 ↓
Hi High (pH 8-9.5) 1.62 3.18 -48.38 1 6 -1 87 330.339 6 ↓

Analogs

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Popular Name: N-[(4-ethoxy-3-fluoro-phenyl)methyl]-N'-(3-ethynylphenyl)oxamide N-[(4-ethoxy-3-fluoro-phenyl)met…

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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) 1.88 6.38 -12.5 2 5 0 67 340.354 6 ↓

Analogs

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Popular Name: N-[(4-ethoxy-3-fluoro-phenyl)methyl]-N'-(2-methoxy-3-pyridyl)oxamide N-[(4-ethoxy-3-fluoro-phenyl)met…

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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) 1.25 2.03 -10.92 2 7 0 90 347.346 7 ↓
Hi High (pH 8-9.5) 1.44 1.17 -48.82 1 7 -1 96 346.338 7 ↓

Analogs

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Popular Name: N-[(4-ethoxy-3-fluoro-phenyl)methyl]-N'-(6-methoxy-3-pyridyl)oxamide N-[(4-ethoxy-3-fluoro-phenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 1.91 -10.73 2 7 0 90 347.346 7 ↓
Hi High (pH 8-9.5) 1.66 1.05 -46.8 1 7 -1 96 346.338 7 ↓

Analogs

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Popular Name: N-[(4-ethoxy-3-fluoro-phenyl)methyl]-N'-(3-pyridyl)oxamide N-[(4-ethoxy-3-fluoro-phenyl)met…

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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) 1.07 3.44 -10.35 2 6 0 80 317.32 6 ↓
Hi High (pH 8-9.5) 1.26 2.56 -48.48 1 6 -1 87 316.312 6 ↓

Analogs

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Popular Name: 1-allyl-3-[2-(4-methylsulfonylphenoxy)ethyl]urea 1-allyl-3-[2-(4-methylsulfonylph…

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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 0.7 -17.69 2 6 0 85 298.364 7 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[2-(4-methylsulfonylphenoxy)ethyl]urea 1-cyclohexyl-3-[2-(4-methylsulfo…

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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 2.87 -17.85 2 6 0 85 340.445 6 ↓

Analogs

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Popular Name: 1-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-3-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]urea 1-[4-[(3S)-3-methylpyrrolidin-1-…

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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) 3.13 6.81 -9.09 2 5 0 54 317.433 4 ↓

Analogs

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Popular Name: 1-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]-3-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]urea 1-[4-[(3R)-3-methylpyrrolidin-1-…

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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) 3.13 6.8 -8.93 2 5 0 54 317.433 4 ↓

Analogs

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Popular Name: N-cyclopropyl-2-[[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]carbamoylamino]acetamide N-cyclopropyl-2-[[4-[(3S)-3-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) 2.40 4.53 -10.72 3 6 0 73 316.405 5 ↓

Analogs

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Popular Name: N-cyclopropyl-2-[[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]carbamoylamino]acetamide N-cyclopropyl-2-[[4-[(3R)-3-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) 2.40 4.52 -10.62 3 6 0 73 316.405 5 ↓

Analogs

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Popular Name: 1-(4-hydroxycyclohexyl)-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea 1-(4-hydroxycyclohexyl)-3-[4-[(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) 2.71 4.56 -12.32 3 5 0 65 317.433 3 ↓

Analogs

14962895
14962895

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Popular Name: (3R,4S)-6-methoxytetrahydro-2H-pyran-3,4-diol (3R,4S)-6-methoxytetrahydro-2H-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) -0.90 -3.27 -5.09 2 4 0 59 148.158 1 ↓

Analogs

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Popular Name: 1-(4-hydroxycyclohexyl)-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea 1-(4-hydroxycyclohexyl)-3-[4-[(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) 2.71 4.52 -12.18 3 5 0 65 317.433 3 ↓

Analogs

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Popular Name: 4-ethoxy-N-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]piperidine-1-carboxamide 4-ethoxy-N-[4-[(3R)-3-methylpyrr…

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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) 2.69 8.54 -10.64 1 5 0 45 331.46 4 ↓

Analogs

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Popular Name: 4-ethoxy-N-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]piperidine-1-carboxamide 4-ethoxy-N-[4-[(3S)-3-methylpyrr…

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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) 2.69 8.52 -10.73 1 5 0 45 331.46 4 ↓

Analogs

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Popular Name: 1-[4-(2-morpholinoethyl)phenyl]-3-[(3S)-tetrahydropyran-3-yl]urea 1-[4-(2-morpholinoethyl)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) 1.87 3.14 -12.18 2 6 0 63 333.432 5 ↓
Mid Mid (pH 6-8) 1.87 5.42 -46.46 3 6 1 64 334.44 5 ↓

Analogs

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Popular Name: 1-[4-(2-morpholinoethyl)phenyl]-3-[(3R)-tetrahydropyran-3-yl]urea 1-[4-(2-morpholinoethyl)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) 1.87 3.11 -12.06 2 6 0 63 333.432 5 ↓
Mid Mid (pH 6-8) 1.87 5.38 -46.38 3 6 1 64 334.44 5 ↓

Analogs

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Popular Name: 1-[4-(dimethylamino)-3,5-difluoro-phenyl]-3-[(1R)-1-thiazol-2-ylethyl]urea 1-[4-(dimethylamino)-3,5-difluor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 4.89 -8.93 2 5 0 57 326.372 4 ↓

Analogs

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Popular Name: 1-[4-(dimethylamino)-3,5-difluoro-phenyl]-3-[(1S)-1-thiazol-2-ylethyl]urea 1-[4-(dimethylamino)-3,5-difluor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 4.94 -8.89 2 5 0 57 326.372 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.97 2.61 -13.36 3 7 0 83 330.335 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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 4.11 -19.28 3 8 0 100 348.403 7 ↓

Analogs

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Popular Name: N-[3-[2-(methylamino)-2-oxo-ethoxy]phenyl]isoindoline-2-carboxamide N-[3-[2-(methylamino)-2-oxo-etho…

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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 6.34 -17.81 2 6 0 71 325.368 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.03 2.55 -24.25 3 8 0 100 348.403 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 6.26 -15.45 2 7 0 80 347.415 5 ↓

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 6.26 -15.62 2 7 0 80 347.415 5 ↓

Analogs

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Popular Name: 1-[3-(cyclopropylsulfamoyl)phenyl]-3-[(3S)-tetrahydropyran-3-yl]urea 1-[3-(cyclopropylsulfamoyl)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) 1.23 1.05 -18.48 3 7 0 97 339.417 5 ↓

Analogs

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Popular Name: 1-[3-(cyclopropylsulfamoyl)phenyl]-3-[(3R)-tetrahydropyran-3-yl]urea 1-[3-(cyclopropylsulfamoyl)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) 1.23 1.01 -14.54 3 7 0 97 339.417 5 ↓

Analogs

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Popular Name: 1-(2-methyl-5-methylsulfonyl-phenyl)-3-[(1R)-1-thiazol-2-ylethyl]urea 1-(2-methyl-5-methylsulfonyl-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) 1.31 2.32 -18.56 2 6 0 88 339.442 4 ↓

Analogs

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Popular Name: 1-(2-methyl-5-methylsulfonyl-phenyl)-3-[(1S)-1-thiazol-2-ylethyl]urea 1-(2-methyl-5-methylsulfonyl-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) 1.31 2.33 -18.49 2 6 0 88 339.442 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 5.69 -9.62 2 6 0 79 320.389 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.93 -0.07 -20.65 3 8 0 114 343.405 7 ↓

Analogs

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Popular Name: (2R)-4-(5-isopropylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine (2R)-4-(5-isopropylpyrimidin-4-y…

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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 7.09 -5.04 0 4 0 38 275.274 3 ↓
Mid Mid (pH 6-8) 2.02 7.58 -38.19 1 4 1 40 276.282 3 ↓

Analogs

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Popular Name: 1-[4-(difluoromethylsulfonyl)phenyl]-3-[(3S)-tetrahydropyran-3-yl]urea 1-[4-(difluoromethylsulfonyl)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) 1.25 1.13 -16.31 2 6 0 85 334.344 4 ↓

Analogs

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Popular Name: (2S)-4-(5-isopropylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine (2S)-4-(5-isopropylpyrimidin-4-y…

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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 7.08 -5.01 0 4 0 38 275.274 3 ↓
Mid Mid (pH 6-8) 2.02 7.56 -38.15 1 4 1 40 276.282 3 ↓

Analogs

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Popular Name: (3-isobutyl-1H-pyrazol-5-yl)-[(2S)-2-(3-phenylpropyl)morpholin-4-yl]methanone (3-isobutyl-1H-pyrazol-5-yl)-[(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) 3.96 9.64 -9 1 5 0 58 355.482 7 ↓

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Popular Name: 1-[4-(difluoromethylsulfonyl)phenyl]-3-[(3R)-tetrahydropyran-3-yl]urea 1-[4-(difluoromethylsulfonyl)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) 1.25 1.1 -16.41 2 6 0 85 334.344 4 ↓

Analogs

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Popular Name: (3-isobutyl-1H-pyrazol-5-yl)-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]methanone (3-isobutyl-1H-pyrazol-5-yl)-[(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) 3.96 9.63 -8.94 1 5 0 58 355.482 7 ↓

Analogs

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Popular Name: 1-(5-chloro-2-morpholino-phenyl)-3-[(3S)-tetrahydropyran-3-yl]urea 1-(5-chloro-2-morpholino-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) 2.37 4.46 -10.21 2 6 0 63 339.823 3 ↓

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Popular Name: 3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one 3-[1-[[(3S)-2,3-dihydro-1,4-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) 2.40 8.51 -23.75 1 6 0 69 359.385 3 ↓

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Popular Name: 1-(5-chloro-2-morpholino-phenyl)-3-[(3R)-tetrahydropyran-3-yl]urea 1-(5-chloro-2-morpholino-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) 2.37 4.46 -10.16 2 6 0 63 339.823 3 ↓

Analogs

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Popular Name: 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one 3-[1-[[(3R)-2,3-dihydro-1,4-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) 2.40 8.6 -24.07 1 6 0 69 359.385 3 ↓

Analogs

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Popular Name: N-isopropyl-2-[3-(3-pyridyl)azetidin-1-yl]pyridine-4-carboxamide N-isopropyl-2-[3-(3-pyridyl)azet…

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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) 1.18 6.78 -15.72 1 5 0 58 296.374 4 ↓
Lo Low (pH 4.5-6) 1.18 7.28 -41.77 2 5 1 59 297.382 4 ↓

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Popular Name: (2S)-2-(4-fluorophenyl)-4-[3-(4-methylpyrazol-1-yl)propyl]morpholine (2S)-2-(4-fluorophenyl)-4-[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) 2.65 6.95 -7.89 0 4 0 30 303.381 5 ↓
Lo Low (pH 4.5-6) 2.65 9.23 -46.9 1 4 1 31 304.389 5 ↓

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = molport
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 'molport' 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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