UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1841718
1841718

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Popular Name: Acifran Acifran

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
HCAR3-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.47 Binding ≤ 10μM
HCAR2-3-E HM74 Nicotinic Acid GPCR (cluster #3 Of 3), Eukaryotic Eukaryotes 520 0.55 Functional ≤ 10μM
HCAR3-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 500 0.55 Binding ≤ 1μM
HCAR3_HUMAN P49019 HM74 Nicotinic Acid GPCR, Human 3000 0.48 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1300 0.52 Binding ≤ 10μM
HCAR3_HUMAN P49019 HM74 Nicotinic Acid GPCR, Human 3000 0.48 Functional ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1300 0.52 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) 1.42 5.57 -41.98 0 4 -1 66 217.2 2 ↓

Analogs

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Popular Name: (hydroxymethyl-methyl-methylene-dioxo-BLAHyl) (hydroxymethyl-methyl-methylene-…

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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) 1.09 6.85 -13.58 1 7 0 99 374.389 4 ↓
Mid Mid (pH 6-8) 1.09 7.39 -51.44 0 7 -1 102 373.381 4 ↓

Analogs

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Popular Name: (hydroxymethyl-methyl-methylene-dioxo-BLAHyl) (hydroxymethyl-methyl-methylene-…

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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) 1.09 7.12 -13.02 1 7 0 99 374.389 4 ↓
Mid Mid (pH 6-8) 1.09 7.66 -50.23 0 7 -1 102 373.381 4 ↓

Analogs

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Popular Name: 4,6-dimethoxy-2,2-bis(morpholinomethyl)benzofuran-3-one 4,6-dimethoxy-2,2-bis(morpholino…

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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) 1.16 1.41 -11.2 0 8 0 70 392.452 6 ↓
Lo Low (pH 4.5-6) 1.16 3.34 -38.75 1 8 1 71 393.46 6 ↓

Analogs

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Popular Name: 5-propylbenzofuran-3-one 5-propylbenzofuran-3-one

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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) 2.61 5.71 -6.04 0 2 0 26 176.215 2 ↓

Analogs

43633187
43633187
43633244
43633244

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Popular Name: (2S)-2-methyl-5-propyl-benzofuran-3-one (2S)-2-methyl-5-propyl-benzofura…

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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) 2.97 6.48 -5.5 0 2 0 26 190.242 2 ↓

Analogs

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Popular Name: 5-acetyl-4-hydroxy-3-methoxy-furan-2-carboxylic 5-acetyl-4-hydroxy-3-methoxy-fur…

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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) -2.08 3.81 -33.09 0 6 0 93 199.138 3 ↓
Hi High (pH 8-9.5) 0.60 2.73 -108.3 0 6 -2 103 198.13 3 ↓

Analogs

34427901
34427901

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Popular Name: 6-Bromo-3(2H)-benzofuranone 6-Bromo-3(2H)-benzofuranone

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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 4.11 -4.76 0 2 0 26 213.03 0 ↓

Analogs

31671481
31671481
34561123
34561123

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Popular Name: 6-Chloro-3-benzofuranone 6-Chloro-3-benzofuranone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 4.01 -4.85 0 2 0 26 168.579 0 ↓

Analogs

34990640
34990640
34990648
34990648
34993859
34993859
34993871
34993871

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Popular Name: 4-Fluorobenzofuran-3(2H)-one 4-Fluorobenzofuran-3(2H)-one

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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) 1.45 3.58 -9.25 0 2 0 26 152.124 0 ↓

Analogs

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Popular Name: 6-Fluorobenzofuran-3(2H)-one 6-Fluorobenzofuran-3(2H)-one

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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) 1.47 3.57 -5.04 0 2 0 26 152.124 0 ↓

Analogs

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Popular Name: 5-(Trifluoromethoxy)benzo[b]furan-3(2H)-one 5-(Trifluoromethoxy)benzo[b]fura…

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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) 2.28 3.28 -5.46 0 3 0 36 218.13 2 ↓

Analogs

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Popular Name: 2,2-difluoro-2-(3-oxobenzofuran-6-yl)oxy-acetic 2,2-difluoro-2-(3-oxobenzofuran-…

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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) 1.24 3.9 -40.47 0 5 -1 76 243.141 3 ↓

Analogs

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Popular Name: 3-(3-oxobenzofuran-6-yl)oxypropanal 3-(3-oxobenzofuran-6-yl)oxypropanal

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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) 1.45 3.61 -11.58 0 4 0 53 206.197 4 ↓

Analogs

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Popular Name: (2S,6R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-5,6-dihydrofuro[5,4-b]pyran-3,4-dione (2S,6R)-2-[(1E,3E)-hexa-1,3-dien…

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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) 1.50 7.69 -13.18 0 4 0 53 262.305 3 ↓

Analogs

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Popular Name: (2R,6S)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-5,6-dihydrofuro[5,4-b]pyran-3,4-dione (2R,6S)-2-[(1E,3E)-hexa-1,3-dien…

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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) 1.50 7.69 -13.22 0 4 0 53 262.305 3 ↓

Analogs

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Popular Name: (2S,6S)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-5,6-dihydrofuro[5,4-b]pyran-3,4-dione (2S,6S)-2-[(1E,3E)-hexa-1,3-dien…

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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) 1.50 7.69 -13.19 0 4 0 53 262.305 3 ↓

Analogs

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Popular Name: 6,7-difluoro-2,3-dihydro-1-benzofuran-3-one 6,7-difluoro-2,3-dihydro-1-benzo…

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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 3.6 -6.5 0 2 0 26 170.114 0 ↓

Analogs

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Popular Name: (2R)-6,7-difluoro-2-methyl-benzofuran-3-one (2R)-6,7-difluoro-2-methyl-benzo…

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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) 1.92 4.36 -5.68 0 2 0 26 184.141 0 ↓

Analogs

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Popular Name: 6-[(2S)-3,3,3-trifluoro-2-hydroxy-propoxy]benzofuran-3-one 6-[(2S)-3,3,3-trifluoro-2-hydrox…

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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) 1.64 1.88 -8.66 1 4 0 56 262.183 4 ↓
Hi High (pH 8-9.5) 1.64 2.42 -42 0 4 -1 59 261.175 4 ↓

Analogs

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Popular Name: 6-[(2R)-3,3,3-trifluoro-2-hydroxy-propoxy]benzofuran-3-one 6-[(2R)-3,3,3-trifluoro-2-hydrox…

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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) 1.64 1.88 -8.65 1 4 0 56 262.183 4 ↓
Hi High (pH 8-9.5) 1.64 2.42 -41.98 0 4 -1 59 261.175 4 ↓

Analogs

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Popular Name: 6-chloro-5-hydroxy-2,2-dimethyl-benzofuran-3-one 6-chloro-5-hydroxy-2,2-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) 2.50 2.56 -5.17 1 3 0 47 212.632 0 ↓
Hi High (pH 8-9.5) 2.50 3.31 -40.2 0 3 -1 49 211.624 0 ↓

Analogs

34602070
34602070

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Popular Name: 5-(4-fluorobenzyl)oxycoumaran-3-one 5-(4-fluorobenzyl)oxycoumaran-3-one

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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) 3.12 6.84 -9.81 0 3 0 36 258.248 3 ↓

Analogs

25490921
25490921
39240412
39240412

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Popular Name: naphtho[2,1-b]furan-1(2H)-one naphtho[2,1-b]furan-1(2H)-one

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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) 2.49 5.75 -9.49 0 2 0 26 184.194 0 ↓

Analogs

39240412
39240412

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Popular Name: naphtho[1,2-b]furan-3(2H)-one naphtho[1,2-b]furan-3(2H)-one

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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) 2.49 0.73 -7.17 0 2 0 26 184.194 0 ↓

Analogs

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Popular Name: 6-(3-chloropropoxy)coumaran-3-one 6-(3-chloropropoxy)coumaran-3-one

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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) 2.24 5.14 -7.78 0 3 0 36 226.659 4 ↓

Analogs

14555357
14555357
14555360
14555360
14555363
14555363
14555366
14555366
14555369
14555369

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Popular Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-5'-methyl-spiro[2H-furo[4,5-c]p (2R,3S)-2-(3,4-dihydroxyphenyl)-…

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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 2.71 -25.89 4 9 0 147 462.41 3 ↓

Analogs

14555360
14555360
14555363
14555363
14555366
14555366
14555369
14555369
14555372
14555372

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Popular Name: (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-5'-methyl-spiro[2H-furo[4,5-c]p (2R,3R)-2-(3,4-dihydroxyphenyl)-…

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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 2.73 -25.23 4 9 0 147 462.41 3 ↓

Analogs

14555363
14555363
14555366
14555366
14555369
14555369
14555372
14555372
14555375
14555375

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Popular Name: (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-5'-methyl-spiro[2H-furo[4,5-c]p (2S,3S)-2-(3,4-dihydroxyphenyl)-…

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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 2.91 -26.49 4 9 0 147 462.41 3 ↓

Analogs

14555366
14555366
14555369
14555369
14555372
14555372
14555375
14555375
14555354
14555354

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Popular Name: (2S,3R)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-5'-methyl-spiro[2H-furo[4,5-c]p (2S,3R)-2-(3,4-dihydroxyphenyl)-…

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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 2.67 -24.53 4 9 0 147 462.41 3 ↓

Analogs

14555369
14555369
14555372
14555372
14555375
14555375
14555354
14555354
14555357
14555357

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Popular Name: (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-5'-methyl-spiro[2H-furo[ (2S,3S)-2-(3,4-dihydroxyphenyl)-…

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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) 3.29 4.97 -25.36 3 9 0 136 476.437 4 ↓

Analogs

14555372
14555372
14555375
14555375
14555354
14555354
14555357
14555357

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Popular Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-5'-methyl-spiro[2H-furo[ (2R,3S)-2-(3,4-dihydroxyphenyl)-…

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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) 3.29 4.77 -24.86 3 9 0 136 476.437 4 ↓

Analogs

14555375
14555375
14555354
14555354
14555357
14555357

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Popular Name: (2S,3R)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-5'-methyl-spiro[2H-furo[ (2S,3R)-2-(3,4-dihydroxyphenyl)-…

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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) 3.29 4.73 -23.63 3 9 0 136 476.437 4 ↓

Analogs

14555354
14555354
14555357
14555357

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Popular Name: (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-5'-methyl-spiro[2H-furo[ (2R,3R)-2-(3,4-dihydroxyphenyl)-…

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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) 3.29 4.78 -24.34 3 9 0 136 476.437 4 ↓

Analogs

14556231
14556231

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Popular Name: (8R)-8-benzyl-5,8-dihydroxy-6-methyl-4-phenyl-pyrano[6,5-e]benzofuran-2,9-dione (8R)-8-benzyl-5,8-dihydroxy-6-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) 4.38 9.21 -15.18 2 6 0 97 414.413 3 ↓

Analogs

14556229
14556229

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Popular Name: (8S)-8-benzyl-5,8-dihydroxy-6-methyl-4-phenyl-pyrano[6,5-e]benzofuran-2,9-dione (8S)-8-benzyl-5,8-dihydroxy-6-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) 4.38 9.24 -15.42 2 6 0 97 414.413 3 ↓

Analogs

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Popular Name: 6-[(2S)-2-hydroxy-3-methoxy-propoxy]benzofuran-3-one 6-[(2S)-2-hydroxy-3-methoxy-prop…

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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) 0.70 0.86 -11.09 1 5 0 65 238.239 5 ↓

Analogs

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Popular Name: 6-[(2R)-2-hydroxy-3-methoxy-propoxy]benzofuran-3-one 6-[(2R)-2-hydroxy-3-methoxy-prop…

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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) 0.70 0.86 -11.06 1 5 0 65 238.239 5 ↓

Analogs

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Popular Name: 6-(2-cyclopropyl-2-oxo-ethoxy)benzofuran-3-one 6-(2-cyclopropyl-2-oxo-ethoxy)be…

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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 6.33 -12.8 0 4 0 53 232.235 4 ↓

Analogs

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Popular Name: N,N-dimethyl-3-(3-oxobenzofuran-6-yl)oxy-propanamide N,N-dimethyl-3-(3-oxobenzofuran-…

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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) 0.54 4.06 -11.26 0 5 0 56 249.266 4 ↓

Analogs

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Popular Name: 6-[(3R)-1,1-dioxothiolan-3-yl]oxybenzofuran-3-one 6-[(3R)-1,1-dioxothiolan-3-yl]ox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 1.64 -15.91 0 5 0 70 268.29 2 ↓

Analogs

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Popular Name: 6-[(3S)-1,1-dioxothiolan-3-yl]oxybenzofuran-3-one 6-[(3S)-1,1-dioxothiolan-3-yl]ox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 1.63 -16.55 0 5 0 70 268.29 2 ↓

Analogs

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Popular Name: 6-[(2-methylthiazol-5-yl)methoxy]benzofuran-3-one 6-[(2-methylthiazol-5-yl)methoxy…

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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) 1.84 4.78 -10 0 4 0 48 261.302 3 ↓

Analogs

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Popular Name: 2-(3-oxobenzofuran-6-yl)oxy-N-tetrahydropyran-4-yl-acetamide 2-(3-oxobenzofuran-6-yl)oxy-N-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) 0.84 3.5 -15.36 1 6 0 74 291.303 4 ↓

Analogs

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Popular Name: 6-(2-pyrazol-1-ylethoxy)benzofuran-3-one 6-(2-pyrazol-1-ylethoxy)benzofur…

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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) 1.44 4.76 -9.7 0 5 0 53 244.25 4 ↓

Analogs

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Popular Name: 6-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]benzofuran-3-one 6-[(5-cyclopropyl-1,2,4-oxadiazo…

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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 3.72 -11.52 0 6 0 74 272.26 4 ↓

Analogs

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Popular Name: 6-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzofuran-3-one 6-[(5-propyl-1,2,4-oxadiazol-3-y…

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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) 2.11 3.68 -10.99 0 6 0 74 274.276 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-methyl-2-(3-oxobenzofuran-6-yl)oxy-acetamide N-cyclopropyl-N-methyl-2-(3-oxob…

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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) 1.08 5.83 -15.58 0 5 0 56 261.277 4 ↓

Analogs

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Popular Name: 6-(2-isopentyloxyethoxy)benzofuran-3-one 6-(2-isopentyloxyethoxy)benzofur…

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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) 2.91 6.07 -8.11 0 4 0 45 264.321 7 ↓

Analogs

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Popular Name: 6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzofuran-3-one 6-[2-(2,2,2-trifluoroethoxy)etho…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 4.44 -11.3 0 4 0 45 276.21 6 ↓

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