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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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) 2.81 5.55 -20.79 1 7 0 83 360.41 4 ↓
Hi High (pH 8-9.5) 2.81 6.36 -44.08 0 7 -1 86 359.402 4 ↓
Mid Mid (pH 6-8) 2.81 7.84 -46 2 7 1 84 361.418 4 ↓

Analogs

41515039
41515039
41584948
41584948

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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) 1.95 7.29 -41.74 2 7 1 84 375.445 6 ↓
Hi High (pH 8-9.5) 1.95 4.92 -15.87 1 7 0 83 374.437 6 ↓

Analogs

41514008
41514008
41515042
41515042
41515048
41515048
41584949
41584949
41584951
41584951

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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) 2.33 8.2 -41.47 2 7 1 84 389.472 7 ↓
Hi High (pH 8-9.5) 2.33 5.85 -15.62 1 7 0 83 388.464 7 ↓

Analogs

41515045
41515045
41584950
41584950

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Popular Name: isopropyl isopropyl

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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 8.91 -41.36 2 7 1 84 403.499 7 ↓
Hi High (pH 8-9.5) 2.69 6.55 -15.58 1 7 0 83 402.491 7 ↓

Analogs

41515042
41515042
41515048
41515048
41584949
41584949
41584951
41584951
41514002
41514002

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Popular Name: propyl propyl

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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 9.02 -41.39 2 7 1 84 403.499 8 ↓
Hi High (pH 8-9.5) 2.83 6.64 -15.45 1 7 0 83 402.491 8 ↓

Analogs

41515051
41515051
41584952
41584952

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 1.75 7.44 -42.69 2 8 1 94 419.498 9 ↓
Hi High (pH 8-9.5) 1.75 5.07 -16.82 1 8 0 92 418.49 9 ↓

Analogs

41515062
41515062
41584956
41584956

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Popular Name: 3-acetyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one 3-acetyl-7-hydroxy-8-[(4-methylp…

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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) 1.43 5.07 -43.47 2 6 1 75 317.365 3 ↓
Hi High (pH 8-9.5) 1.43 2.76 -10.73 1 6 0 74 316.357 3 ↓
Hi High (pH 8-9.5) 1.43 3.32 -35.59 0 6 -1 77 315.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 1.32 4.62 -45.12 3 8 1 105 405.471 8 ↓
Mid Mid (pH 6-8) 1.32 2.39 -18.74 2 8 0 103 404.463 8 ↓
Mid Mid (pH 6-8) 1.32 4.72 -41.21 3 8 1 105 405.471 8 ↓

Analogs

41514192
41514192

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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) 1.69 5.54 -44.81 3 8 1 105 419.498 9 ↓
Mid Mid (pH 6-8) 1.69 5.64 -40.96 3 8 1 105 419.498 9 ↓
Mid Mid (pH 6-8) 1.69 3.31 -18.51 2 8 0 103 418.49 9 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 2.06 6.25 -44.57 3 8 1 105 433.525 9 ↓
Mid Mid (pH 6-8) 2.06 6.35 -40.83 3 8 1 105 433.525 9 ↓
Mid Mid (pH 6-8) 2.06 4.02 -18.43 2 8 0 103 432.517 9 ↓

Analogs

41514186
41514186

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Popular Name: propyl propyl

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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) 2.20 6.35 -44.76 3 8 1 105 433.525 10 ↓
Mid Mid (pH 6-8) 2.20 4.1 -18.33 2 8 0 103 432.517 10 ↓
Mid Mid (pH 6-8) 2.20 6.45 -40.86 3 8 1 105 433.525 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 1.11 4.77 -46.1 3 9 1 114 449.524 11 ↓
Mid Mid (pH 6-8) 1.11 4.88 -42.15 3 9 1 114 449.524 11 ↓
Mid Mid (pH 6-8) 1.11 2.54 -19.72 2 9 0 113 448.516 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one 3-acetyl-7-hydroxy-8-[[4-(2-hydr…

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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) 0.80 2.48 -41.53 3 7 1 95 347.391 5 ↓
Hi High (pH 8-9.5) 0.80 0.74 -38.61 1 7 -1 97 345.375 5 ↓
Mid Mid (pH 6-8) 0.80 2.56 -41.53 3 7 1 95 347.391 5 ↓

Analogs

41584948
41584948
41513999
41513999

Draw Identity 99% 90% 80% 70%

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) 2.33 8.34 -48.36 2 7 1 84 389.472 7 ↓
Hi High (pH 8-9.5) 2.33 6.06 -16.25 1 7 0 83 388.464 7 ↓

Analogs

41515048
41515048
41584949
41584949
41584951
41584951
41514002
41514002
41514008
41514008

Draw Identity 99% 90% 80% 70%

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) 2.70 9.27 -48.05 2 7 1 84 403.499 8 ↓
Hi High (pH 8-9.5) 2.70 7 -15.88 1 7 0 83 402.491 8 ↓

Analogs

41584950
41584950
41514005
41514005

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Popular Name: isopropyl isopropyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 9.96 -47.91 2 7 1 84 417.526 8 ↓
Hi High (pH 8-9.5) 3.06 7.7 -15.75 1 7 0 83 416.518 8 ↓

Analogs

41584949
41584949
41584951
41584951
41514002
41514002
41514008
41514008
41515042
41515042

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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) 3.20 9.7 -40 2 7 1 84 417.526 9 ↓
Hi High (pH 8-9.5) 3.20 7.43 -15.18 1 7 0 83 416.518 9 ↓

Analogs

41584952
41584952
41514011
41514011

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 2.12 8.49 -49.21 2 8 1 94 433.525 10 ↓
Hi High (pH 8-9.5) 2.12 6.2 -16.91 1 8 0 92 432.517 10 ↓

Analogs

41584956
41584956
41514017
41514017

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-chromen-2-one 3-acetyl-8-[(4-ethylpiperazin-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) 1.80 5.41 -39.7 2 6 1 75 331.392 4 ↓
Hi High (pH 8-9.5) 1.80 3.9 -36.63 0 6 -1 77 329.376 4 ↓
Hi High (pH 8-9.5) 1.80 3.13 -10.48 1 6 0 74 330.384 4 ↓

Analogs

41586118
41586118
41586120
41586120

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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) 2.40 7.46 -18.85 1 9 0 110 432.473 8 ↓
Mid Mid (pH 6-8) 2.40 9.69 -53.16 2 9 1 111 433.481 8 ↓

Analogs

41586120
41586120
41586117
41586117

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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) 2.77 8.03 -20.59 1 9 0 110 446.5 9 ↓
Mid Mid (pH 6-8) 2.77 10.25 -53.46 2 9 1 111 447.508 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 3.14 9.08 -18.4 1 9 0 110 460.527 9 ↓
Mid Mid (pH 6-8) 3.14 11.32 -52.62 2 9 1 111 461.535 9 ↓

Analogs

41586117
41586117
41586118
41586118

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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) 3.28 8.84 -20.43 1 9 0 110 460.527 10 ↓
Mid Mid (pH 6-8) 3.28 11.06 -53.35 2 9 1 111 461.535 10 ↓

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) 2.19 7.61 -19.62 1 10 0 119 476.526 11 ↓
Mid Mid (pH 6-8) 2.19 9.84 -53.9 2 10 1 120 477.534 11 ↓

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) 1.88 4.58 -15.83 1 8 0 100 374.393 5 ↓
Hi High (pH 8-9.5) 1.88 5.34 -37.08 0 8 -1 103 373.385 5 ↓
Mid Mid (pH 6-8) 1.88 6.77 -54.04 2 8 1 101 375.401 5 ↓

Parameters Provided:

ring.id = 81162
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 = 81162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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