UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(3,4-dihydro-1H-isoquinoline-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) 2.39 2.88 -47.5 0 7 -1 91 341.372 1 ↓
Lo Low (pH 4.5-6) 1.94 4.77 -11.47 1 7 0 88 342.38 1 ↓

Analogs

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Popular Name: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(4-fluorophenyl)piperazine-…

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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) 2.76 2.89 -48.74 0 8 -1 94 388.404 2 ↓
Lo Low (pH 4.5-6) 2.30 4.77 -14.24 1 8 0 91 389.412 2 ↓

Analogs

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Popular Name: 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(4-methoxyphenyl)piperazine…

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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 2.11 -49.41 0 9 -1 104 400.44 3 ↓
Lo Low (pH 4.5-6) 2.19 3.99 -14.17 1 9 0 101 401.448 3 ↓

Analogs

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Popular Name: 3-(4-benzylpiperidine-1-carbonyl)-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(4-benzylpiperidine-1-carbonyl…

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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) 3.58 4.96 -48 0 7 -1 91 383.453 3 ↓
Lo Low (pH 4.5-6) 3.12 6.87 -11.4 1 7 0 88 384.461 3 ↓

Analogs

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Popular Name: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(2,5-dimethylphenyl)piperaz…

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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 4.97 -46.66 0 8 -1 94 398.468 2 ↓
Mid Mid (pH 6-8) 3.42 4.84 -68.27 1 8 0 96 399.476 2 ↓
Lo Low (pH 4.5-6) 2.96 6.71 -52.16 2 8 1 93 400.484 2 ↓

Analogs

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Popular Name: 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(2,3-dimethylphenyl)piperaz…

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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) 3.39 4.85 -46.78 0 8 -1 94 398.468 2 ↓
Mid Mid (pH 6-8) 3.39 4.73 -68.89 1 8 0 96 399.476 2 ↓
Lo Low (pH 4.5-6) 2.94 6.6 -52.09 2 8 1 93 400.484 2 ↓

Analogs

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Popular Name: 3-[4-(5-chloro-2-methyl-phenyl)piperazine-1-carbonyl]-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-d 3-[4-(5-chloro-2-methyl-phenyl)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) 3.65 4.82 -45.99 0 8 -1 94 418.886 2 ↓
Lo Low (pH 4.5-6) 3.65 4.66 -73.09 1 8 0 96 419.894 2 ↓
Lo Low (pH 4.5-6) 3.19 6.68 -10.92 1 8 0 91 419.894 2 ↓

Analogs

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Popular Name: 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(3-methoxyphenyl)piperazine…

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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) 2.62 2.13 -49.71 0 9 -1 104 400.44 3 ↓
Lo Low (pH 4.5-6) 2.17 4 -14 1 9 0 101 401.448 3 ↓

Analogs

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Popular Name: 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(2-chlorophenyl)piperazine-…

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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) 3.22 3.94 -45.98 0 8 -1 94 404.859 2 ↓
Lo Low (pH 4.5-6) 2.77 5.83 -10.18 1 8 0 91 405.867 2 ↓

Analogs

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Popular Name: 6-methyl-3-[4-(m-tolyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-methyl-3-[4-(m-tolyl)piperazin…

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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) 3.02 3.53 -46.21 0 8 -1 94 384.441 2 ↓
Lo Low (pH 4.5-6) 2.56 5.4 -11.93 1 8 0 91 385.449 2 ↓

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) 2.01 2.3 -52.17 0 9 -1 117 365.391 4 ↓
Lo Low (pH 4.5-6) 1.56 4.2 -15.52 1 9 0 114 366.399 4 ↓

Analogs

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Popular Name: 6-methyl-3-[4-(o-tolyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-methyl-3-[4-(o-tolyl)piperazin…

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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) 2.99 4.3 -46.81 0 8 -1 94 384.441 2 ↓
Mid Mid (pH 6-8) 2.99 4.15 -69.19 1 8 0 96 385.449 2 ↓
Lo Low (pH 4.5-6) 2.54 6.02 -52.02 2 8 1 93 386.457 2 ↓

Analogs

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Popular Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-ethyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(3,4-dihydro-1H-isoquinoline-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) 2.77 3.86 -48.03 0 7 -1 91 355.399 2 ↓
Lo Low (pH 4.5-6) 2.31 5.74 -11.28 1 7 0 88 356.407 2 ↓

Analogs

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Popular Name: 6-ethyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-ethyl-3-[4-(4-fluorophenyl)pip…

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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 3.87 -49.23 0 8 -1 94 402.431 3 ↓
Lo Low (pH 4.5-6) 2.67 5.75 -13.97 1 8 0 91 403.439 3 ↓

Analogs

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Popular Name: 6-ethyl-3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-ethyl-3-(4-phenyl-3,6-dihydro-…

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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) 3.37 5.3 -49.45 0 7 -1 91 381.437 3 ↓
Lo Low (pH 4.5-6) 2.91 7.15 -11.91 1 7 0 88 382.445 3 ↓

Analogs

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Popular Name: 6-ethyl-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-ethyl-3-[4-(4-methoxyphenyl)pi…

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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) 3.02 3.09 -49.9 0 9 -1 104 414.467 4 ↓
Lo Low (pH 4.5-6) 2.57 4.96 -13.95 1 9 0 101 415.475 4 ↓

Analogs

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Popular Name: 3-(4-benzylpiperazine-1-carbonyl)-6-ethyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(4-benzylpiperazine-1-carbonyl…

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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) 2.67 2.93 -47.26 0 8 -1 94 398.468 4 ↓
Lo Low (pH 4.5-6) 2.21 7.07 -55.67 2 8 1 93 400.484 4 ↓
Lo Low (pH 4.5-6) 2.67 5.14 -71.93 1 8 0 96 399.476 4 ↓

Analogs

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Popular Name: 3-[4-(5-chloro-2-methyl-phenyl)piperazine-1-carbonyl]-6-ethyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-di 3-[4-(5-chloro-2-methyl-phenyl)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) 4.02 5.62 -47.85 0 8 -1 94 432.913 3 ↓
Lo Low (pH 4.5-6) 4.02 5.77 -67.61 1 8 0 96 433.921 3 ↓
Lo Low (pH 4.5-6) 3.56 7.51 -11.9 1 8 0 91 433.921 3 ↓

Analogs

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Popular Name: 6-ethyl-3-[4-(m-tolyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-ethyl-3-[4-(m-tolyl)piperazine…

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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) 3.39 4.47 -48.4 0 8 -1 94 398.468 3 ↓
Lo Low (pH 4.5-6) 2.94 6.35 -12.11 1 8 0 91 399.476 3 ↓

Analogs

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Popular Name: 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-ethyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(2-ethoxyphenyl)piperazine-…

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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 4.55 -47.7 0 9 -1 104 428.494 5 ↓
Lo Low (pH 4.5-6) 2.90 6.44 -10.52 1 9 0 101 429.502 5 ↓

Analogs

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Popular Name: 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-propyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(4-methoxyphenyl)piperazine…

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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) 3.53 3.85 -50.25 0 9 -1 104 428.494 5 ↓
Lo Low (pH 4.5-6) 3.07 5.71 -13.72 1 9 0 101 429.502 5 ↓

Analogs

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Popular Name: 3-(4-benzylpiperidine-1-carbonyl)-6-propyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(4-benzylpiperidine-1-carbonyl…

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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) 4.46 6.7 -48.87 0 7 -1 91 411.507 5 ↓
Lo Low (pH 4.5-6) 4.00 8.59 -10.92 1 7 0 88 412.515 5 ↓

Analogs

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Popular Name: 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-propyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(2-fluorophenyl)piperazine-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 5.09 -47.74 0 8 -1 94 416.458 4 ↓
Lo Low (pH 4.5-6) 3.13 6.97 -10.47 1 8 0 91 417.466 4 ↓

Analogs

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Popular Name: 3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-6-propyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(2,4-dimethylphenyl)piperaz…

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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) 4.30 6.53 -47.52 0 8 -1 94 426.522 4 ↓
Mid Mid (pH 6-8) 4.30 6.68 -63.56 1 8 0 96 427.53 4 ↓
Lo Low (pH 4.5-6) 3.84 8.43 -51.62 2 8 1 93 428.538 4 ↓

Analogs

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Popular Name: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-isopropyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(4-fluorophenyl)piperazine-…

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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 4.56 -48.13 0 8 -1 94 416.458 3 ↓
Lo Low (pH 4.5-6) 3.04 6.23 -13.65 1 8 0 91 417.466 3 ↓

Analogs

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Popular Name: 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-6-isopropyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dion 3-[4-(2,3-dimethylphenyl)piperaz…

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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) 4.13 6.51 -46.14 0 8 -1 94 426.522 3 ↓
Mid Mid (pH 6-8) 4.13 6.4 -67.1 1 8 0 96 427.53 3 ↓
Lo Low (pH 4.5-6) 3.67 8.07 -51.27 2 8 1 93 428.538 3 ↓

Analogs

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Popular Name: 6-isopropyl-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isopropyl-3-[4-(3-methoxypheny…

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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) 3.36 3.79 -49.12 0 9 -1 104 428.494 4 ↓
Lo Low (pH 4.5-6) 2.91 5.46 -13.46 1 9 0 101 429.502 4 ↓

Analogs

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Popular Name: 6-isopropyl-3-(thiomorpholine-4-carbonyl)-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isopropyl-3-(thiomorpholine-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) 2.13 2.52 -39.23 0 7 -1 91 339.422 2 ↓
Lo Low (pH 4.5-6) 1.67 4.17 -9.88 1 7 0 88 340.43 2 ↓

Analogs

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Popular Name: 6-isopropyl-3-[4-(m-tolyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isopropyl-3-[4-(m-tolyl)pipera…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 5.2 -45.52 0 8 -1 94 412.495 3 ↓
Lo Low (pH 4.5-6) 3.30 6.87 -11.4 1 8 0 91 413.503 3 ↓

Analogs

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Popular Name: 3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-6-cyclopropyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-[4-(4-chlorophenyl)piperazine-…

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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) 3.64 4.9 -47.91 0 8 -1 94 430.897 3 ↓
Lo Low (pH 4.5-6) 3.18 6.73 -13.01 1 8 0 91 431.905 3 ↓

Analogs

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Popular Name: 6-butyl-3-(morpholine-4-carbonyl)-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-(morpholine-4-carbonyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 0.83 -47.38 0 8 -1 100 337.381 4 ↓
Lo Low (pH 4.5-6) 1.83 2.75 -10.93 1 8 0 97 338.389 4 ↓

Analogs

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Popular Name: 6-butyl-3-(4-phenylpiperazine-1-carbonyl)-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-(4-phenylpiperazine-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) 4.03 5.34 -48.78 0 8 -1 94 412.495 5 ↓
Lo Low (pH 4.5-6) 3.57 7.21 -11.83 1 8 0 91 413.503 5 ↓

Analogs

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Popular Name: 6-butyl-3-[(3S)-3-methylpiperidine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[(3S)-3-methylpiperidi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 3.86 -49.24 0 7 -1 91 349.436 4 ↓
Lo Low (pH 4.5-6) 3.13 5.76 -10.39 1 7 0 88 350.444 4 ↓

Analogs

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Popular Name: 6-butyl-3-[(3R)-3-methylpiperidine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[(3R)-3-methylpiperidi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 3.9 -48.78 0 7 -1 91 349.436 4 ↓
Lo Low (pH 4.5-6) 3.13 5.75 -10.28 1 7 0 88 350.444 4 ↓

Analogs

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Popular Name: 3-(azepane-1-carbonyl)-6-butyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(azepane-1-carbonyl)-6-butyl-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) 3.85 4.14 -51.66 0 7 -1 91 349.436 4 ↓
Lo Low (pH 4.5-6) 3.40 6 -11.35 1 7 0 88 350.444 4 ↓

Analogs

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Popular Name: 6-butyl-3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-(4-phenyl-3,6-dihydro-…

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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) 4.43 6.84 -49.92 0 7 -1 91 409.491 5 ↓
Lo Low (pH 4.5-6) 3.97 8.68 -11.68 1 7 0 88 410.499 5 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(3-chlorophenyl)pip…

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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) 4.68 5.85 -49.33 0 8 -1 94 446.94 5 ↓
Lo Low (pH 4.5-6) 4.23 7.73 -12.84 1 8 0 91 447.948 5 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(4-methoxyphenyl)pi…

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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) 4.09 4.63 -50.29 0 9 -1 104 442.521 6 ↓
Lo Low (pH 4.5-6) 3.63 6.49 -13.76 1 9 0 101 443.529 6 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(2,5-dimethylphenyl…

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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) 4.86 7.32 -47.76 0 8 -1 94 440.549 5 ↓
Mid Mid (pH 6-8) 4.86 7.46 -63.47 1 8 0 96 441.557 5 ↓
Lo Low (pH 4.5-6) 4.40 9.21 -51.43 2 8 1 93 442.565 5 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(2-fluorophenyl)pip…

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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 5.87 -47.79 0 8 -1 94 430.485 5 ↓
Lo Low (pH 4.5-6) 3.69 7.75 -10.43 1 8 0 91 431.493 5 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(2,3-dimethylphenyl…

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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) 4.83 7.2 -47.73 0 8 -1 94 440.549 5 ↓
Mid Mid (pH 6-8) 4.83 7.34 -63.44 1 8 0 96 441.557 5 ↓
Lo Low (pH 4.5-6) 4.37 9.11 -51.43 2 8 1 93 442.565 5 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(4-chlorophenyl)pip…

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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) 4.71 5.86 -48.92 0 8 -1 94 446.94 5 ↓
Lo Low (pH 4.5-6) 4.25 7.73 -12.85 1 8 0 91 447.948 5 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(3-methoxyphenyl)pi…

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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) 4.06 4.64 -50.62 0 9 -1 104 442.521 6 ↓
Lo Low (pH 4.5-6) 3.60 6.52 -13.55 1 9 0 101 443.529 6 ↓

Analogs

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Popular Name: 6-butyl-3-(4-methylpiperidine-1-carbonyl)-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-(4-methylpiperidine-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) 3.59 3.9 -48.99 0 7 -1 91 349.436 4 ↓
Lo Low (pH 4.5-6) 3.13 5.78 -10.36 1 7 0 88 350.444 4 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(2,4-dimethylphenyl…

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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) 4.86 7.31 -47.65 0 8 -1 94 440.549 5 ↓
Mid Mid (pH 6-8) 4.86 7.46 -63.56 1 8 0 96 441.557 5 ↓
Lo Low (pH 4.5-6) 4.40 9.21 -51.54 2 8 1 93 442.565 5 ↓

Analogs

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Popular Name: 3-(4-allylpiperazine-1-carbonyl)-6-butyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(4-allylpiperazine-1-carbonyl)…

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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 2.08 -47.62 0 8 -1 94 376.462 6 ↓
Lo Low (pH 4.5-6) 2.98 4.34 -68.81 1 8 0 96 377.47 6 ↓
Lo Low (pH 4.5-6) 2.52 6.21 -53.08 2 8 1 93 378.478 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) 3.45 4.84 -53.62 0 9 -1 117 407.472 7 ↓
Lo Low (pH 4.5-6) 3.00 6.73 -15.88 1 9 0 114 408.48 7 ↓

Analogs

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Popular Name: 6-butyl-3-[4-(o-tolyl)piperazine-1-carbonyl]-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-butyl-3-[4-(o-tolyl)piperazine…

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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) 4.43 6.64 -47.66 0 8 -1 94 426.522 5 ↓
Mid Mid (pH 6-8) 4.43 6.79 -63.59 1 8 0 96 427.53 5 ↓
Lo Low (pH 4.5-6) 3.97 8.55 -51.37 2 8 1 93 428.538 5 ↓

Analogs

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Popular Name: 6-isobutyl-3-(morpholine-4-carbonyl)-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isobutyl-3-(morpholine-4-carbo…

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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 0.59 -47.58 0 8 -1 100 337.381 3 ↓
Lo Low (pH 4.5-6) 1.51 2.26 -10.63 1 8 0 97 338.389 3 ↓

Analogs

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Popular Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-isobutyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(3,4-dihydro-1H-isoquinoline-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) 3.52 5.14 -48.64 0 7 -1 91 383.453 3 ↓
Lo Low (pH 4.5-6) 3.06 6.8 -10.81 1 7 0 88 384.461 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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