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

Analogs

485817
485817

Draw Identity 99% 90% 80% 70%

Popular Name: Glycidyl methacrylate Glycidyl methacrylate

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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) 1.20 2.7 -7.77 0 3 0 39 142.154 4 ↓

Analogs

2015517
2015517
2015518
2015518
2015519
2015519

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Popular Name: MI) MI)

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 -2.51 -7.03 2 3 0 55 157.213 4 ↓

Analogs

525860
525860
2034193
2034193
2040947
2040947
2040948
2040948
11616653
11616653

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Popular Name: BA-253 BA-253

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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) -2.56 0.12 -33.81 1 5 1 59 332.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxymethyl(dimethyl)spiro[BLAH-BLAH,2'-oxirane]triol hydroxymethyl(dimethyl)spiro[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) -0.79 -5.32 -8.88 4 6 0 103 298.335 1 ↓

Analogs

34474291
34474291
34474293
34474293
42804857
42804857

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Popular Name: (triacetoxy-tetramethyl-oxo-BLAHyl) (triacetoxy-tetramethyl-oxo-BLAHyl)

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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) 2.58 13.08 -18.8 0 11 0 144 548.585 8 ↓

Analogs

34474293
34474293
34474295
34474295
42805007
42805007

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Popular Name: (triacetoxy-hydroxy-tetramethyl-oxo-BLAHyl) (triacetoxy-hydroxy-tetramethyl-…

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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) 1.56 11.83 -20.52 1 12 0 164 564.584 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[2-[(E)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran- N-[5-[2-[(E)-3-[(2S,3R,4R,5S)-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) 2.38 0.33 -39.09 5 9 1 139 507.629 9 ↓
Mid Mid (pH 6-8) 2.38 -0.78 -20.39 4 9 0 138 506.621 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-1-[[(2R)-oxiran-2-yl]methyl]pyridin-2-one 3-nitro-1-[[(2R)-oxiran-2-yl]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) 0.07 4.29 -20.43 0 6 0 80 196.162 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-1-[[(2S)-oxiran-2-yl]methyl]pyridin-2-one 3-nitro-1-[[(2S)-oxiran-2-yl]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) 0.07 4.29 -31.87 0 6 0 80 196.162 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 500 0.23 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 1000 0.22 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 500 0.23 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 1000 0.22 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 500 0.23 Functional ≤ 10μM

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) 5.87 15.69 -19.23 0 7 0 91 522.638 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 500 0.23 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 1000 0.22 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 500 0.23 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 1000 0.22 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 500 0.23 Functional ≤ 10μM

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) 5.87 15.68 -22.18 0 7 0 91 522.638 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 230 0.24 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.27 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 400 0.24 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 230 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 230 0.24 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 230 0.24 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 50 0.27 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 400 0.24 Functional ≤ 10μM

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) 5.87 15.45 -19.58 0 7 0 91 522.638 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 230 0.24 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.27 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 400 0.24 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 230 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 230 0.24 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 230 0.24 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 50 0.27 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 400 0.24 Functional ≤ 10μM

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) 5.87 15.95 -18.37 0 7 0 91 522.638 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1100 0.22 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 300 0.24 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.23 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1100 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1100 0.22 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1100 0.22 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 300 0.24 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 600 0.23 Functional ≤ 10μM

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) 5.27 15.58 -18.71 0 7 0 91 524.654 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 2300 0.25 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 900 0.26 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1900 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1900 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2300 0.25 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 900 0.26 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 1900 0.25 Functional ≤ 10μM

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) 6.15 7.81 -16.81 2 5 0 79 440.58 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 2300 0.25 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 900 0.26 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1900 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1900 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2300 0.25 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 900 0.26 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 1900 0.25 Functional ≤ 10μM

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) 6.15 7.78 -16.86 2 5 0 79 440.58 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4,4-Trichlorobutylene oxide 4,4,4-Trichlorobutylene oxide

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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) 2.27 2.97 -3.5 0 1 0 13 175.442 2 ↓

Analogs

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Popular Name: 4,4,4-Trichlorobutylene oxide 4,4,4-Trichlorobutylene oxide

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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) 2.27 2.97 -3.51 0 1 0 13 175.442 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-methyl-N-[[(2R)-oxiran-2-yl]methyl]propan-1-amine 3-methoxy-N-methyl-N-[[(2R)-oxir…

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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) 0.43 2.38 -38.16 1 3 1 26 160.237 6 ↓
Hi High (pH 8-9.5) 0.43 0.03 -5.66 0 3 0 25 159.229 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine 3-methoxy-N-methyl-N-[[(2S)-oxir…

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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) 0.43 2.38 -37.96 1 3 1 26 160.237 6 ↓
Hi High (pH 8-9.5) 0.43 0.03 -5.74 0 3 0 25 159.229 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[cyclopropylsulfanyl(difluoro)methyl]-2-(4-fluorophenyl)oxirane (2R)-2-[cyclopropylsulfanyl(difl…

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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) 3.49 7.1 -6.08 0 1 0 13 260.28 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[cyclopropylsulfanyl(difluoro)methyl]-2-(4-fluorophenyl)oxirane (2S)-2-[cyclopropylsulfanyl(difl…

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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) 3.49 7.11 -6.14 0 1 0 13 260.28 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[cyclopropylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane (2R)-2-[cyclopropylsulfanyl(difl…

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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) 4.22 8.02 -6.24 0 1 0 13 310.287 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[cyclopropylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane (2S)-2-[cyclopropylsulfanyl(difl…

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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) 4.22 8.04 -6.29 0 1 0 13 310.287 5 ↓

Analogs

19256620
19256620
19256622
19256622

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]methanol [(2R)-2-(2,4-difluorophenyl)oxir…

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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 1.03 -5.65 1 2 0 33 186.157 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1aR,7bR)-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1a,7b-dihydrooxireno[2,3-c]chromene (1aR,7bR)-2,2-bis(fluoromethyl)-…

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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 6.91 -11.61 0 2 0 22 330.199 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1aS,7bS)-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1a,7b-dihydrooxireno[2,3-c]chromene (1aS,7bS)-2,2-bis(fluoromethyl)-…

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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 6.91 -11.67 0 2 0 22 330.199 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-methyl-2-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethanone 1-[5-methyl-2-[[(2S)-oxiran-2-yl…

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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) 2.10 5.6 -12.86 0 3 0 39 206.241 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-methyl-2-[[(2R)-oxiran-2-yl]methoxy]phenyl]ethanone 1-[5-methyl-2-[[(2R)-oxiran-2-yl…

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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) 2.10 5.6 -12.85 0 3 0 39 206.241 4 ↓

Analogs

34566243
34566243

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Fluoro-2-(oxiran-2-yl)chroman 6-Fluoro-2-(oxiran-2-yl)chroman

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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) 2.47 4.37 -4.82 0 2 0 22 194.205 1 ↓

Analogs

34566243
34566243

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Fluoro-2-(oxiran-2-yl)chroman 6-Fluoro-2-(oxiran-2-yl)chroman

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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) 2.47 5.28 -7.57 0 2 0 22 194.205 1 ↓

Analogs

34566243
34566243

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Popular Name: 6-Fluoro-2-(oxiran-2-yl)chroman 6-Fluoro-2-(oxiran-2-yl)chroman

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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) 2.47 5.28 -7.57 0 2 0 22 194.205 1 ↓

Analogs

34566243
34566243

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Popular Name: 6-Fluoro-2-(oxiran-2-yl)chroman 6-Fluoro-2-(oxiran-2-yl)chroman

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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) 2.47 4.37 -4.82 0 2 0 22 194.205 1 ↓

Analogs

39937072
39937072
34025986
34025986

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Popular Name: Eplerenone Eplerenone

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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) 1.74 9.76 -27.74 0 6 0 82 414.498 2 ↓

Analogs

39937072
39937072
34025986
34025986

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Popular Name: Eplerenone Eplerenone

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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) 1.74 9.49 -20.03 0 6 0 82 414.498 2 ↓

Analogs

39937072
39937072
34025986
34025986

Draw Identity 99% 90% 80% 70%

Popular Name: Eplerenone Eplerenone

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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) 1.74 9.86 -14.75 0 6 0 82 414.498 2 ↓

Analogs

39937072
39937072
34025986
34025986

Draw Identity 99% 90% 80% 70%

Popular Name: Eplerenone Eplerenone

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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) 1.74 9.46 -15.88 0 6 0 82 414.498 2 ↓

Analogs

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Popular Name: [(2-chloroacetyl)-trimethyl-oxo-BLAHyl] [(2-chloroacetyl)-trimethyl-oxo-…

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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) 4.14 12.15 -17.01 0 6 0 86 484.976 5 ↓

Analogs

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Popular Name: 3-[(2R)-oxiran-2-yl]-1H-pyrrole 3-[(2R)-oxiran-2-yl]-1H-pyrrole

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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) 0.58 1.49 -5.32 1 2 0 28 109.128 1 ↓

Analogs

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Popular Name: 3-[(2S)-oxiran-2-yl]-1H-pyrrole 3-[(2S)-oxiran-2-yl]-1H-pyrrole

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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) 0.58 1.49 -5.29 1 2 0 28 109.128 1 ↓

Analogs

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Popular Name: (2R)-2-(2-chloro-4-methoxy-phenyl)oxirane (2R)-2-(2-chloro-4-methoxy-pheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 3.4 -4.23 0 2 0 22 184.622 2 ↓

Analogs

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Popular Name: (2S)-2-(2-chloro-4-methoxy-phenyl)oxirane (2S)-2-(2-chloro-4-methoxy-pheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 3.4 -4.22 0 2 0 22 184.622 2 ↓

Analogs

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Popular Name: 6-[(2R)-oxiran-2-yl]-3,4-dihydro-1H-quinolin-2-one 6-[(2R)-oxiran-2-yl]-3,4-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) 1.40 2.85 -9.46 1 3 0 42 189.214 1 ↓

Analogs

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Popular Name: 6-[(2S)-oxiran-2-yl]-3,4-dihydro-1H-quinolin-2-one 6-[(2S)-oxiran-2-yl]-3,4-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) 1.40 2.86 -9.39 1 3 0 42 189.214 1 ↓

Analogs

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Popular Name: (2R)-2-(4-tert-butoxyphenyl)oxirane (2R)-2-(4-tert-butoxyphenyl)oxirane

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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 4.8 -6.05 0 2 0 22 192.258 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-tert-butoxyphenyl)oxirane (2S)-2-(4-tert-butoxyphenyl)oxirane

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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 4.81 -6.1 0 2 0 22 192.258 3 ↓

Analogs

17125410
17125410

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Popular Name: 1-methyl-3-[[(2R)-oxiran-2-yl]methyl]imidazolidin-2-one 1-methyl-3-[[(2R)-oxiran-2-yl]me…

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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) -0.07 1.57 -16.6 0 4 0 36 156.185 2 ↓

Analogs

17125410
17125410

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-[[(2S)-oxiran-2-yl]methyl]imidazolidin-2-one 1-methyl-3-[[(2S)-oxiran-2-yl]me…

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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) -0.07 1.57 -10.42 0 4 0 36 156.185 2 ↓

Analogs

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Popular Name: (isopropylidene-trimethyl-oxo-BLAHyl) (isopropylidene-trimethyl-oxo-BL…

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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) 4.55 10.71 -11.03 0 4 0 56 360.494 2 ↓

Analogs

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Popular Name: hydroxy-(hydroxymethyl)-methylene-BLAHone hydroxy-(hydroxymethyl)-methylen…

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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 3.62 -11.72 2 6 0 89 380.481 1 ↓

Parameters Provided:

ring.id = 253
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 = 253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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