UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-cyclohexyl-9,10-dimethoxy-2,4,6,7-tetrahydropyrimido[4,3-a]isoquinoline-1-carbonitrile 3-cyclohexyl-9,10-dimethoxy-2,4,…

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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) 3.31 8.46 -11.35 0 5 0 49 353.466 3 ↓

Analogs

26505097
26505097
19908767
19908767

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-9,10-dimethoxy-2,4,6,7-tetrahydropyrimido[4,3-a]isoquinoline-1-carb 3-[2-(3,4-dimethoxyphenyl)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) 2.85 9.23 -16.71 0 7 0 67 435.524 7 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-(2-furylmethyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one 1-cyclohexyl-3-(2-furylmethyl)-7…

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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 9.27 -14.16 0 4 0 37 342.483 3 ↓

Analogs

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Popular Name: 1-(2-methoxyethyl)-7,7-dimethyl-3-phenethyl-2,4,6,8-tetrahydroquinazolin-5-one 1-(2-methoxyethyl)-7,7-dimethyl-…

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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) 3.31 9.02 -13.03 0 4 0 33 342.483 6 ↓

Analogs

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Popular Name: 3-isobutyl-8-(2-methoxyphenyl)-2,4-dihydro-1H-pyrimido[5,4-e]pyrimidine-5,7-dione 3-isobutyl-8-(2-methoxyphenyl)-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) 1.57 4.45 -13.97 2 7 0 79 330.388 4 ↓

Analogs

12401915
12401915

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Popular Name: 8-(2-methoxyphenyl)-3-[(1S)-1-phenylethyl]-2,4-dihydro-1H-pyrimido[5,4-e]pyrimidine-5,7-dione 8-(2-methoxyphenyl)-3-[(1S)-1-ph…

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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 6.5 -13.42 2 7 0 79 378.432 4 ↓
Mid Mid (pH 6-8) 3.04 7.7 -22.44 2 7 0 87 378.432 4 ↓

Analogs

12401914
12401914

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Popular Name: 8-(2-methoxyphenyl)-3-[(1R)-1-phenylethyl]-2,4-dihydro-1H-pyrimido[5,4-e]pyrimidine-5,7-dione 8-(2-methoxyphenyl)-3-[(1R)-1-ph…

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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 5.62 -15.66 2 7 0 79 378.432 4 ↓
Mid Mid (pH 6-8) 3.04 7.12 -25.44 2 7 0 87 378.432 4 ↓

Analogs

12401917
12401917

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Popular Name: dimethyl-[(1S)-1-phenylethyl]BLAHone dimethyl-[(1S)-1-phenylethyl]BLA…

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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) 2.85 8.09 -30.76 2 5 1 51 343.476 2 ↓
Mid Mid (pH 6-8) 3.49 7.94 -24.09 1 5 0 58 342.468 2 ↓
Mid Mid (pH 6-8) 3.49 6.88 -19.57 1 5 0 58 342.468 2 ↓

Analogs

12401916
12401916

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Popular Name: dimethyl-[(1R)-1-phenylethyl]BLAHone dimethyl-[(1R)-1-phenylethyl]BLA…

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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) 2.85 8.01 -34.02 2 5 1 51 343.476 2 ↓
Mid Mid (pH 6-8) 3.49 7.9 -27 1 5 0 58 342.468 2 ↓
Mid Mid (pH 6-8) 3.49 6.8 -20.34 1 5 0 58 342.468 2 ↓

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) 3.17 10.42 -16.5 1 8 0 90 481.574 8 ↓

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) 3.17 10.46 -17.86 1 8 0 90 481.574 8 ↓

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) 3.17 10.46 -17.84 1 8 0 90 481.574 8 ↓

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) 3.17 10.41 -16.24 1 8 0 90 481.574 8 ↓

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) 4.23 10.55 -16.44 1 7 0 77 486.615 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) 4.23 10.09 -15 1 7 0 77 486.615 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) 4.23 10.07 -15.11 1 7 0 77 486.615 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) 4.23 9.81 -13.11 1 7 0 77 486.615 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) 5.98 13.2 -16.5 2 6 0 74 487.625 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) 5.98 13.25 -18.04 2 6 0 74 487.625 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) 5.98 13.22 -17.68 2 6 0 74 487.625 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) 5.98 13.21 -16.51 2 6 0 74 487.625 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) 3.47 10.24 -17.45 1 8 0 90 495.601 8 ↓

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) 3.47 10.18 -18.2 1 8 0 90 495.601 8 ↓

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) 3.47 10.42 -20.99 1 8 0 90 495.601 8 ↓

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) 3.47 10.15 -16.32 1 8 0 90 495.601 8 ↓

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) 3.54 11.19 -17.84 1 8 0 90 495.601 8 ↓

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) 3.54 11.08 -17.8 1 8 0 90 495.601 8 ↓

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) 3.54 11.26 -20.87 1 8 0 90 495.601 8 ↓

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) 3.54 11.18 -18.23 1 8 0 90 495.601 8 ↓

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) 4.03 8.2 -20.64 2 8 0 97 496.585 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) 4.03 8.27 -24.09 2 8 0 97 496.585 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) 4.03 7.66 -18.79 2 8 0 97 496.585 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) 4.03 7.66 -17.35 2 8 0 97 496.585 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) 4.01 8.14 -19.92 2 8 0 97 496.585 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) 4.01 7.7 -17.56 2 8 0 97 496.585 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) 4.01 7.68 -18.04 2 8 0 97 496.585 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) 4.01 7.62 -16.94 2 8 0 97 496.585 7 ↓

Analogs

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Popular Name: 3-benzyl-1-cyclohexyl-4,6,7,8-tetrahydro-2H-quinazolin-5-one 3-benzyl-1-cyclohexyl-4,6,7,8-te…

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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 10.27 -11.98 0 3 0 24 324.468 3 ↓

Analogs

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Popular Name: 3-benzyl-1-cyclohexyl-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one 3-benzyl-1-cyclohexyl-7,7-dimeth…

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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) 4.82 11.14 -11.29 0 3 0 24 352.522 3 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[(4-methoxyphenyl)methyl]-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one 1-cyclohexyl-3-[(4-methoxyphenyl…

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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) 4.88 10.44 -13.04 0 4 0 33 382.548 4 ↓

Analogs

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Popular Name: 1,2,3,4-tetrahydroquinazoline-2-spiro-3'-1H-indolin-2-one 1,2,3,4-tetrahydroquinazoline-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) 1.80 2.9 -36.55 4 4 1 58 252.297 0 ↓
Hi High (pH 8-9.5) 1.80 1.59 -7.61 3 4 0 53 251.289 0 ↓

Analogs

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Popular Name: 1,2,3,4-tetrahydroquinazoline-2-spiro-3'-1H-indolin-2-one 1,2,3,4-tetrahydroquinazoline-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) 1.80 2.89 -36.51 4 4 1 58 252.297 0 ↓
Hi High (pH 8-9.5) 1.80 1.58 -9.25 3 4 0 53 251.289 0 ↓

Analogs

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Popular Name: benzyl benzyl

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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) 4.47 12.14 -11.36 0 6 0 63 426.472 5 ↓

Analogs

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Popular Name: (6S,13bR)-6-(2-chlorophenyl)-11,12-dimethoxy-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline (6S,13bR)-6-(2-chlorophenyl)-11,…

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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) 5.00 9.97 -7.89 1 4 0 34 406.913 3 ↓
Mid Mid (pH 6-8) 5.00 11.3 -34.75 2 4 1 35 407.921 3 ↓

Analogs

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Popular Name: (6S,13bS)-6-(2-chlorophenyl)-11,12-dimethoxy-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline (6S,13bS)-6-(2-chlorophenyl)-11,…

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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) 5.00 9.7 -7.98 1 4 0 34 406.913 3 ↓
Mid Mid (pH 6-8) 5.00 11.09 -32.17 2 4 1 35 407.921 3 ↓

Analogs

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Popular Name: (6R,13bR)-6-(2-chlorophenyl)-11,12-dimethoxy-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline (6R,13bR)-6-(2-chlorophenyl)-11,…

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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) 5.00 9.59 -7.94 1 4 0 34 406.913 3 ↓
Mid Mid (pH 6-8) 5.00 11.13 -32.01 2 4 1 35 407.921 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,13bS)-6-(2-chlorophenyl)-11,12-dimethoxy-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline (6R,13bS)-6-(2-chlorophenyl)-11,…

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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) 5.00 9.81 -8.11 1 4 0 34 406.913 3 ↓
Mid Mid (pH 6-8) 5.00 11.3 -34.75 2 4 1 35 407.921 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,13bR)-6-(3-chlorophenyl)-11,12-dimethoxy-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline (6S,13bR)-6-(3-chlorophenyl)-11,…

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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) 5.03 9.76 -7.18 1 4 0 34 406.913 3 ↓
Mid Mid (pH 6-8) 5.03 11.51 -38.35 2 4 1 35 407.921 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,13bS)-6-(3-chlorophenyl)-11,12-dimethoxy-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline (6S,13bS)-6-(3-chlorophenyl)-11,…

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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) 5.03 9.8 -8.44 1 4 0 34 406.913 3 ↓
Mid Mid (pH 6-8) 5.03 11.23 -41.51 2 4 1 35 407.921 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,13bR)-6-(3-chlorophenyl)-11,12-dimethoxy-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline (6R,13bR)-6-(3-chlorophenyl)-11,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 9.73 -10.75 1 4 0 34 406.913 3 ↓
Mid Mid (pH 6-8) 5.03 11.31 -44.65 2 4 1 35 407.921 3 ↓

Parameters Provided:

ring.id = 7352
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 = 7352 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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