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Analogs

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Popular Name: (5R,6S)-5-fluoro-6-hydroxy-5,6-dimethyl-hexahydropyrimidine-2,4-dione (5R,6S)-5-fluoro-6-hydroxy-5,6-d…

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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) -0.36 -7.19 -49.67 2 5 -1 85 175.139 0 ↓
Lo Low (pH 4.5-6) -0.55 -4.59 -11.94 3 5 0 78 176.147 0 ↓

Analogs

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Popular Name: (5S,6S)-5-fluoro-6-hydroxy-5,6-dimethyl-hexahydropyrimidine-2,4-dione (5S,6S)-5-fluoro-6-hydroxy-5,6-d…

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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) -0.36 -7 -43.34 2 5 -1 85 175.139 0 ↓
Lo Low (pH 4.5-6) -0.55 -4.39 -8.97 3 5 0 78 176.147 0 ↓

Analogs

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Popular Name: (5R,6R)-5-fluoro-6-hydroxy-5,6-dimethyl-hexahydropyrimidine-2,4-dione (5R,6R)-5-fluoro-6-hydroxy-5,6-d…

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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) -0.36 -7 -43.31 2 5 -1 85 175.139 0 ↓
Lo Low (pH 4.5-6) -0.55 -4.39 -8.94 3 5 0 78 176.147 0 ↓

Analogs

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Popular Name: (5S,6R)-5-fluoro-6-hydroxy-5,6-dimethyl-hexahydropyrimidine-2,4-dione (5S,6R)-5-fluoro-6-hydroxy-5,6-d…

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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) -0.36 -7.19 -49.66 2 5 -1 85 175.139 0 ↓
Lo Low (pH 4.5-6) -0.55 -4.59 -11.94 3 5 0 78 176.147 0 ↓

Analogs

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Popular Name: 6-(4-nitrobenzyl)-7,8-dihydroimidazo[1,5-c]pyrimidin-5(6H)-one 6-(4-nitrobenzyl)-7,8-dihydroimi…

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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) 1.53 1.41 -17.19 0 7 0 83 272.264 3 ↓
Mid Mid (pH 6-8) 1.53 1.7 -44.95 1 7 1 85 273.272 3 ↓

Analogs

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Popular Name: 6-(4-bromobenzyl)-7,8-dihydroimidazo[1,5-c]pyrimidin-5(6H)-one 6-(4-bromobenzyl)-7,8-dihydroimi…

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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) 2.38 0.14 -12.18 0 4 0 38 306.163 2 ↓
Mid Mid (pH 6-8) 2.38 0.42 -37.99 1 4 1 39 307.171 2 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-[[(4R,5S)-5-fluoro-2,6-dioxo-hexahydropyrimidine-4-carbonyl]amino]-4-methyl-pentanoy (2S)-2-[[(2S)-2-[[(4R,5S)-5-fluo…

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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) -1.33 -0.48 -106.77 3 10 -2 163 400.407 9 ↓
Lo Low (pH 4.5-6) -1.52 2.17 -58.99 4 10 -1 157 401.415 9 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-[[(4S,5S)-5-fluoro-2,6-dioxo-hexahydropyrimidine-4-carbonyl]amino]-4-methyl-pentanoy (2S)-2-[[(2S)-2-[[(4S,5S)-5-fluo…

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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) -1.33 -0.64 -102.35 3 10 -2 163 400.407 9 ↓
Lo Low (pH 4.5-6) -1.52 2 -54.18 4 10 -1 157 401.415 9 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-[[(4R,5R)-5-fluoro-2,6-dioxo-hexahydropyrimidine-4-carbonyl]amino]-4-methyl-pentanoy (2S)-2-[[(2S)-2-[[(4R,5R)-5-fluo…

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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) -1.33 -0.65 -103.38 3 10 -2 163 400.407 9 ↓
Lo Low (pH 4.5-6) -1.52 2 -54.53 4 10 -1 157 401.415 9 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-[[(4S,5R)-5-fluoro-2,6-dioxo-hexahydropyrimidine-4-carbonyl]amino]-4-methyl-pentanoy (2S)-2-[[(2S)-2-[[(4S,5R)-5-fluo…

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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) -1.33 -0.59 -97.18 3 10 -2 163 400.407 9 ↓
Lo Low (pH 4.5-6) -1.52 2.07 -53.32 4 10 -1 157 401.415 9 ↓

Analogs

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Popular Name: 2-isopentylsulfanyl-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)acetamide 2-isopentylsulfanyl-N-(3-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) 1.55 5.63 -30.67 1 5 0 62 271.386 6 ↓

Analogs

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Popular Name: N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-1-prop-2-ynyl-piperidine-4-carboxamide N-(3-methyl-2-oxo-4,5-dihydropyr…

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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 3.53 -30.93 1 6 0 65 276.34 3 ↓
Mid Mid (pH 6-8) 0.33 5.81 -67.55 2 6 1 66 277.348 3 ↓

Analogs

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Popular Name: (2S)-2-isopentyloxy-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)propanamide (2S)-2-isopentyloxy-N-(3-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) 1.37 5.28 -31.7 1 6 0 71 269.345 6 ↓
Hi High (pH 8-9.5) 1.56 3.49 -57.1 0 6 -1 77 268.337 6 ↓

Analogs

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Popular Name: (2R)-2-isopentyloxy-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)propanamide (2R)-2-isopentyloxy-N-(3-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) 1.37 5.28 -31.67 1 6 0 71 269.345 6 ↓
Hi High (pH 8-9.5) 1.56 3.49 -56.92 0 6 -1 77 268.337 6 ↓

Analogs

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Popular Name: (2S)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-2-[[(2S)-tetrahydrofuran-2-yl]methoxy]propanamide (2S)-N-(3-methyl-2-oxo-4,5-dihyd…

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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) 0.09 3.65 -35.25 1 7 0 80 283.328 5 ↓
Hi High (pH 8-9.5) 0.28 1.89 -61.89 0 7 -1 87 282.32 5 ↓

Analogs

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Popular Name: (2R)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-2-[[(2S)-tetrahydrofuran-2-yl]methoxy]propanamide (2R)-N-(3-methyl-2-oxo-4,5-dihyd…

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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) 0.09 3.65 -36.33 1 7 0 80 283.328 5 ↓
Hi High (pH 8-9.5) 0.28 1.89 -63.42 0 7 -1 87 282.32 5 ↓

Analogs

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Popular Name: (2S)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-2-[[(2R)-tetrahydrofuran-2-yl]methoxy]propanamide (2S)-N-(3-methyl-2-oxo-4,5-dihyd…

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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) 0.09 3.58 -36.42 1 7 0 80 283.328 5 ↓
Hi High (pH 8-9.5) 0.28 1.8 -63.6 0 7 -1 87 282.32 5 ↓

Analogs

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Popular Name: (2R)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-2-[[(2R)-tetrahydrofuran-2-yl]methoxy]propanamide (2R)-N-(3-methyl-2-oxo-4,5-dihyd…

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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) 0.09 3.58 -35.32 1 7 0 80 283.328 5 ↓
Hi High (pH 8-9.5) 0.28 1.8 -61.74 0 7 -1 87 282.32 5 ↓

Analogs

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Popular Name: (2S)-2-allyloxy-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)propanamide (2S)-2-allyloxy-N-(3-methyl-2-ox…

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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) 0.36 3.76 -32.38 1 6 0 71 239.275 5 ↓
Hi High (pH 8-9.5) 0.55 1.97 -57.61 0 6 -1 77 238.267 5 ↓

Analogs

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Popular Name: (2R)-2-allyloxy-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)propanamide (2R)-2-allyloxy-N-(3-methyl-2-ox…

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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) 0.36 3.76 -32.26 1 6 0 71 239.275 5 ↓
Hi High (pH 8-9.5) 0.55 1.97 -57.09 0 6 -1 77 238.267 5 ↓

Analogs

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Popular Name: N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-propanamide N-(3-methyl-2-oxo-4,5-dihydropyr…

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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 2.59 -39.26 1 9 0 105 297.344 5 ↓

Analogs

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Popular Name: (3R)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)tetrahydrofuran-3-carboxamide (3R)-N-(3-methyl-2-oxo-4,5-dihyd…

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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) -0.14 1.53 -29.77 1 6 0 71 225.248 2 ↓

Analogs

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Popular Name: (3S)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)tetrahydrofuran-3-carboxamide (3S)-N-(3-methyl-2-oxo-4,5-dihyd…

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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) -0.14 1.56 -28.53 1 6 0 71 225.248 2 ↓

Analogs

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Popular Name: 2-methyl-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)thiazole-4-carboxamide 2-methyl-N-(3-methyl-2-oxo-4,5-d…

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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) -0.03 2.19 -25.51 1 6 0 75 252.299 2 ↓
Hi High (pH 8-9.5) 0.03 0.66 -64.37 0 6 -1 81 251.291 2 ↓

Analogs

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Popular Name: (2S)-2-but-3-enoxy-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)propanamide (2S)-2-but-3-enoxy-N-(3-methyl-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) 0.63 4.54 -31.75 1 6 0 71 253.302 6 ↓
Hi High (pH 8-9.5) 0.82 2.75 -56.98 0 6 -1 77 252.294 6 ↓

Analogs

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Popular Name: (2R)-2-but-3-enoxy-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)propanamide (2R)-2-but-3-enoxy-N-(3-methyl-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) 0.63 4.54 -31.57 1 6 0 71 253.302 6 ↓
Hi High (pH 8-9.5) 0.82 2.75 -56.69 0 6 -1 77 252.294 6 ↓

Analogs

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Popular Name: 4-chloro-2-methoxy-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)benzamide 4-chloro-2-methoxy-N-(3-methyl-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 5.55 -31.17 1 6 0 71 295.726 3 ↓

Analogs

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Popular Name: 4-bromo-3-fluoro-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)benzamide 4-bromo-3-fluoro-N-(3-methyl-2-o…

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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) 1.98 5.22 -31.09 1 5 0 62 328.141 2 ↓

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Popular Name: tert-butyl tert-butyl

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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) 0.69 1.34 -27.94 2 8 0 100 284.316 5 ↓

Analogs

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Popular Name: (1R,2S)-2-(2-furyl)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)cyclopropanecarboxamide (1R,2S)-2-(2-furyl)-N-(3-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) 0.83 5.83 -31.55 1 6 0 75 261.281 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(2-furyl)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)cyclopropanecarboxamide (1S,2S)-2-(2-furyl)-N-(3-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) 0.83 4.81 -27.7 1 6 0 75 261.281 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(2-furyl)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)cyclopropanecarboxamide (1R,2R)-2-(2-furyl)-N-(3-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) 0.83 4.81 -27.78 1 6 0 75 261.281 3 ↓

Analogs

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Popular Name: (1S,2R)-2-(2-furyl)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)cyclopropanecarboxamide (1S,2R)-2-(2-furyl)-N-(3-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) 0.83 5.82 -31.54 1 6 0 75 261.281 3 ↓

Analogs

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Popular Name: (5S,6R)-5-[(1R,9aS)-2-ethyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-methylpr (5S,6R)-5-[(1R,9aS)-2-ethyl-1,3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 2.87 -47.36 2 7 -1 95 383.472 4 ↓
Mid Mid (pH 6-8) 3.07 5.27 -8.92 3 7 0 89 384.48 4 ↓
Mid Mid (pH 6-8) 2.14 3.63 -40.89 2 7 -1 95 383.472 4 ↓

Analogs

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Popular Name: (5S,6R)-5-[(1R,9aS)-2-methyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1S)-1-methylp (5S,6R)-5-[(1R,9aS)-2-methyl-1,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 1.97 -47.23 2 7 -1 95 369.445 3 ↓
Mid Mid (pH 6-8) 2.69 4.35 -9.23 3 7 0 89 370.453 3 ↓
Lo Low (pH 4.5-6) 2.32 3.41 -34.83 3 7 0 96 370.453 3 ↓

Analogs

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Popular Name: (5S,6S)-5-[(1R,9aS)-2-methyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-methylp (5S,6S)-5-[(1R,9aS)-2-methyl-1,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 0.54 -47.12 2 7 -1 95 369.445 3 ↓
Hi High (pH 8-9.5) 1.77 1.92 -47.19 2 7 -1 95 369.445 3 ↓
Mid Mid (pH 6-8) 2.69 2.98 -8.72 3 7 0 89 370.453 3 ↓

Analogs

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Popular Name: (4R,5R)-7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (4R,5R)-7-(2-hydroxyethyl)-3-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) -2.18 -3.46 -72.62 3 9 0 111 296.331 3 ↓
Ref Reference (pH 7) -2.74 -3.94 -71.39 3 9 0 111 296.331 3 ↓
Hi High (pH 8-9.5) -2.74 -3.52 -39.46 3 9 0 108 296.331 3 ↓

Analogs

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Popular Name: (4aR,5R,7aS)-1-benzyl-2-hydroxy-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7,7a (4aR,5R,7aS)-1-benzyl-2-hydroxy-…

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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) 1.98 4.1 -49.16 2 9 -1 123 498.441 5 ↓
Ref Reference (pH 7) 1.43 3.62 -61.02 2 9 -1 123 498.441 5 ↓
Hi High (pH 8-9.5) 2.99 3.66 -106.05 1 9 -2 126 497.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S,7aS)-1-benzyl-2-hydroxy-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7,7a (4aR,5S,7aS)-1-benzyl-2-hydroxy-…

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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) 1.98 5.28 -60.27 2 9 -1 123 498.441 5 ↓
Ref Reference (pH 7) 1.43 5.25 -59.68 2 9 -1 123 498.441 5 ↓
Hi High (pH 8-9.5) 2.99 4.47 -107.03 1 9 -2 126 497.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R,7aS)-1-benzyl-2-hydroxy-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7,7a (4aS,5R,7aS)-1-benzyl-2-hydroxy-…

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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) 1.98 5.8 -64.51 2 9 -1 123 498.441 5 ↓
Ref Reference (pH 7) 1.43 6.17 -61.98 2 9 -1 123 498.441 5 ↓
Hi High (pH 8-9.5) 2.99 5.49 -98.63 1 9 -2 126 497.433 5 ↓

Parameters Provided:

ring.id = 195852
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 = 195852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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