UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-(hydroxymethyl)phenyl]-1,3-dihydroisobenzofuran-5-carboxamide N-[3-(hydroxymethyl)phenyl]-1,3-…

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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) 1.86 3.13 -13.83 2 4 0 59 269.3 3 ↓

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) 1.70 0.84 -57.64 2 9 1 100 414.486 7 ↓

Analogs

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Popular Name: (2S,4R)-N-(1,3-dihydroisobenzofuran-5-yl)-1-[[4-(o-tolyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine (2S,4R)-N-(1,3-dihydroisobenzofu…

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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) 3.57 1.11 -65.29 2 8 1 86 481.58 6 ↓

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) 2.42 0.64 -53.87 2 9 1 100 462.53 7 ↓

Analogs

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Popular Name: (2S,4R)-1-cinnamyl-N-(1,3-dihydroisobenzofuran-5-yl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (2S,4R)-1-cinnamyl-N-(1,3-dihydr…

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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) 2.32 0.82 -66.4 2 8 1 86 417.493 6 ↓

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) 2.79 1.24 -62.15 2 10 1 109 506.583 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) 2.61 0.32 -56.85 2 9 1 100 482.948 7 ↓

Analogs

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Popular Name: 4-(1,3-dihydroisobenzofuran-4-ylmethyl)morpholine 4-(1,3-dihydroisobenzofuran-4-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) 1.28 2.98 -4.46 0 3 0 22 219.284 2 ↓

Analogs

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Popular Name: (2S)-N-[4-(1,3-dihydroisobenzofuran-5-yl)thiazol-2-yl]tetrahydrofuran-2-carboxamide (2S)-N-[4-(1,3-dihydroisobenzofu…

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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) 1.93 6.11 -13.43 1 5 0 60 316.382 3 ↓

Analogs

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Popular Name: (2R)-N-[4-(1,3-dihydroisobenzofuran-5-yl)thiazol-2-yl]tetrahydrofuran-2-carboxamide (2R)-N-[4-(1,3-dihydroisobenzofu…

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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) 1.93 6.09 -13.61 1 5 0 60 316.382 3 ↓

Analogs

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Popular Name: 3-[(1R)-5-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1R)-5-(3,5-difluorophenyl)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.27 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 108 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 108 0.33 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 108 0.33 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 2000 0.27 Binding ≤ 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) 5.47 14.53 -39.41 1 2 1 14 412.475 6 ↓

Analogs

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Popular Name: 3-[(1S)-1-(4-fluorophenyl)-5-(3-methoxyphenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-1-(4-fluorophenyl)-5-(3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2610 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 9.2 0.38 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 9.2 0.38 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 2610 0.26 Binding ≤ 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) 5.24 13.59 -41.78 1 3 1 23 406.521 7 ↓

Analogs

3966054
3966054

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Popular Name: 3-[(1S)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-5-(3,4-dichlorophenyl)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2510 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 143 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 143 0.32 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 2510 0.26 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 143 0.32 Binding ≤ 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) 6.50 15.27 -41.95 1 2 1 14 445.385 6 ↓

Analogs

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Popular Name: 3-[(1S)-1-(4-fluorophenyl)-5-phenethyl-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-1-(4-fluorophenyl)-5-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4630 0.25 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 38 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 38.1 0.35 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 38.1 0.35 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 4630 0.25 Binding ≤ 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) 5.40 16.11 -39.49 1 2 1 14 404.549 8 ↓

Analogs

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Popular Name: 3-[(1S)-1-(4-fluorophenyl)-4-[(E)-styryl]-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-1-(4-fluorophenyl)-4-[(E…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1140 0.28 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 46 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 46.4 0.34 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1140 0.28 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 46.4 0.34 Binding ≤ 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) 5.77 15.7 -40.56 1 2 1 14 402.533 7 ↓

Analogs

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Popular Name: 3-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-yl]benzonitrile 3-[(1S)-1-[3-(dimethylamino)prop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4980 0.25 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 737 0.29 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 737 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 6.7 0.38 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 737 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 6.7 0.38 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 4980 0.25 Binding ≤ 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) 4.94 14.68 -43.89 1 3 1 37 401.505 6 ↓

Analogs

3966054
3966054

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Popular Name: 3-[(1R)-1-(4-fluorophenyl)-5-phenyl-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1R)-1-(4-fluorophenyl)-5-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.29 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 40 0.37 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1800 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 40 0.37 Binding ≤ 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) 5.21 14.39 -38.29 1 2 1 14 376.495 6 ↓

Analogs

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Popular Name: 3-[(1R)-1-(4-fluorophenyl)-5-[(E)-styryl]-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1R)-1-(4-fluorophenyl)-5-[(E…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5190 0.25 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 541 0.29 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 836 0.28 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 113 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 541 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 113 0.32 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 541 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 113 0.32 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 5190 0.25 Binding ≤ 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) 5.97 15.83 -38.35 1 2 1 14 402.533 7 ↓

Analogs

3966054
3966054

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Popular Name: 3-[(1S)-5-(3-chlorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-5-(3-chlorophenyl)-1-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5710 0.25 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1390 0.28 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 61 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 61.2 0.35 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1390 0.28 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 61.2 0.35 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 5710 0.25 Binding ≤ 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 14.81 -40.89 1 2 1 14 410.94 6 ↓

Analogs

3966054
3966054

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Popular Name: 3-[(1S)-5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-5-(3-fluorophenyl)-1-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.26 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 21.8 0.37 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 21.8 0.37 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 4200 0.26 Binding ≤ 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) 5.35 14.34 -41.52 1 2 1 14 394.485 6 ↓

Analogs

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Popular Name: 2-tert-butyl-N-[4-(1,3-dihydroisobenzofuran-5-yl)thiazol-2-yl]thiazole-5-carboxamide 2-tert-butyl-N-[4-(1,3-dihydrois…

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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) 3.88 7.7 -10.99 1 5 0 64 385.514 4 ↓

Analogs

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Popular Name: N-[4-(1,3-dihydroisobenzofuran-5-yl)thiazol-2-yl]-2-(4-methylpyrazol-1-yl)acetamide N-[4-(1,3-dihydroisobenzofuran-5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 6.7 -18.14 1 6 0 69 340.408 4 ↓

Analogs

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Popular Name: N-[4-(1,3-dihydroisobenzofuran-5-yl)thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide N-[4-(1,3-dihydroisobenzofuran-5…

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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) 2.74 6.1 -12.21 1 5 0 60 372.368 7 ↓

Analogs

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Popular Name: (2R)-N-[4-(1,3-dihydroisobenzofuran-5-yl)thiazol-2-yl]-2-pyrazol-1-yl-propanamide (2R)-N-[4-(1,3-dihydroisobenzofu…

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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) 1.99 6.5 -15.33 1 6 0 69 340.408 4 ↓

Analogs

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Popular Name: N-[4-(1,3-dihydroisobenzofuran-5-yl)thiazol-2-yl]-2-methyl-propanamide N-[4-(1,3-dihydroisobenzofuran-5…

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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) 2.68 6.27 -10.5 1 4 0 51 288.372 3 ↓

Analogs

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Popular Name: (E)-N-[4-(1,3-dihydroisobenzofuran-5-yl)thiazol-2-yl]-3-(2-furyl)prop-2-enamide (E)-N-[4-(1,3-dihydroisobenzofur…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 7.3 -11.45 1 5 0 64 338.388 4 ↓

Analogs

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Popular Name: N-(1-butyl-4-piperidyl)-1,3-dihydroisobenzofuran-5-sulfonamide N-(1-butyl-4-piperidyl)-1,3-dihy…

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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 5.3 -47.62 2 5 1 60 339.481 6 ↓
Hi High (pH 8-9.5) 2.58 3.05 -8.97 1 5 0 59 338.473 6 ↓

Analogs

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Popular Name: 1,3-dihydroisobenzofuran-5-yl-(5-fluoro-2-methyl-phenyl)methanone 1,3-dihydroisobenzofuran-5-yl-(5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 7.83 -8.11 0 2 0 26 256.276 2 ↓

Analogs

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Popular Name: (R)-1,3-dihydroisobenzofuran-5-yl-(5-fluoro-2-methyl-phenyl)methanamine (R)-1,3-dihydroisobenzofuran-5-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) 3.15 6 -51.63 3 2 1 37 258.316 2 ↓
Mid Mid (pH 6-8) 3.15 5.66 -5.65 2 2 0 35 257.308 2 ↓

Analogs

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Popular Name: (S)-1,3-dihydroisobenzofuran-5-yl-(5-fluoro-2-methyl-phenyl)methanamine (S)-1,3-dihydroisobenzofuran-5-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) 3.15 6.02 -52.24 3 2 1 37 258.316 2 ↓
Mid Mid (pH 6-8) 3.15 5.7 -5.62 2 2 0 35 257.308 2 ↓

Analogs

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Popular Name: (1R)-1-(1,3-dihydroisobenzofuran-5-yl)-1-(5-fluoro-2-methyl-phenyl)-N-methyl-methanamine (1R)-1-(1,3-dihydroisobenzofuran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 7.69 -45.07 2 2 1 26 272.343 3 ↓
Mid Mid (pH 6-8) 3.53 6.88 -5 1 2 0 21 271.335 3 ↓

Analogs

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Popular Name: (1S)-1-(1,3-dihydroisobenzofuran-5-yl)-1-(5-fluoro-2-methyl-phenyl)-N-methyl-methanamine (1S)-1-(1,3-dihydroisobenzofuran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 7.86 -45.49 2 2 1 26 272.343 3 ↓
Mid Mid (pH 6-8) 3.53 6.94 -4.98 1 2 0 21 271.335 3 ↓

Analogs

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Popular Name: N-[(S)-1,3-dihydroisobenzofuran-5-yl-(5-fluoro-2-methyl-phenyl)methyl]ethanamine N-[(S)-1,3-dihydroisobenzofuran-…

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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) 3.90 8.69 -43.42 2 2 1 26 286.37 4 ↓
Hi High (pH 8-9.5) 3.90 7.98 -4.79 1 2 0 21 285.362 4 ↓

Analogs

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Popular Name: N-[(R)-1,3-dihydroisobenzofuran-5-yl-(5-fluoro-2-methyl-phenyl)methyl]ethanamine N-[(R)-1,3-dihydroisobenzofuran-…

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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) 3.90 8.54 -42.91 2 2 1 26 286.37 4 ↓
Hi High (pH 8-9.5) 3.90 7.71 -4.68 1 2 0 21 285.362 4 ↓

Analogs

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Popular Name: (R)-1,3-dihydroisobenzofuran-5-yl-(5-fluoro-2-methyl-phenyl)methanol (R)-1,3-dihydroisobenzofuran-5-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) 3.11 5.65 -6.53 1 2 0 29 258.292 2 ↓

Analogs

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Popular Name: (S)-1,3-dihydroisobenzofuran-5-yl-(5-fluoro-2-methyl-phenyl)methanol (S)-1,3-dihydroisobenzofuran-5-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) 3.11 5.74 -6.67 1 2 0 29 258.292 2 ↓

Analogs

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Popular Name: 5-[(R)-chloro-(5-fluoro-2-methyl-phenyl)methyl]-1,3-dihydroisobenzofuran 5-[(R)-chloro-(5-fluoro-2-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) 4.35 9.01 -5.84 0 1 0 9 276.738 2 ↓

Analogs

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Popular Name: 5-[(S)-chloro-(5-fluoro-2-methyl-phenyl)methyl]-1,3-dihydroisobenzofuran 5-[(S)-chloro-(5-fluoro-2-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) 4.35 9.16 -5.98 0 1 0 9 276.738 2 ↓

Analogs

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Popular Name: 5-[(R)-bromo-(5-fluoro-2-methyl-phenyl)methyl]-1,3-dihydroisobenzofuran 5-[(R)-bromo-(5-fluoro-2-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) 4.48 9.09 -5.65 0 1 0 9 321.189 2 ↓

Analogs

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Popular Name: 5-[(S)-bromo-(5-fluoro-2-methyl-phenyl)methyl]-1,3-dihydroisobenzofuran 5-[(S)-bromo-(5-fluoro-2-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) 4.48 9.24 -5.76 0 1 0 9 321.189 2 ↓

Analogs

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Popular Name: 2-(1,3-dihydroisobenzofuran-5-carbonylamino)oxyacetic 2-(1,3-dihydroisobenzofuran-5-ca…

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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) 0.05 4.44 -54.27 1 6 -1 88 236.203 4 ↓

Analogs

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Popular Name: 2,2,3,3-tetrafluoropropyl 2,2,3,3-tetrafluoropropyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 3.46 -10.52 0 4 0 53 314.256 5 ↓

Analogs

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Popular Name: (2R)-1-(1,3-dihydroisobenzofuran-5-ylsulfonyl)pyrrolidine-2-carboxamide (2R)-1-(1,3-dihydroisobenzofuran…

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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) 0.65 0.91 -19.45 2 6 0 90 296.348 3 ↓

Analogs

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Popular Name: (2S)-1-(1,3-dihydroisobenzofuran-5-ylsulfonyl)pyrrolidine-2-carboxamide (2S)-1-(1,3-dihydroisobenzofuran…

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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) 0.65 0.25 -19.34 2 6 0 90 296.348 3 ↓

Analogs

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Popular Name: N-methyl-N-(2-pyridyl)-1,3-dihydroisobenzofuran-5-sulfonamide N-methyl-N-(2-pyridyl)-1,3-dihyd…

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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) 1.76 4.92 -13.5 0 5 0 60 290.344 3 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-N-(2-pyridylmethyl)-1,3-dihydroisobenzofuran-5-sulfonamide N-(2-methoxyethyl)-N-(2-pyridylm…

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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) 1.18 4.13 -10.98 0 6 0 69 348.424 7 ↓
Lo Low (pH 4.5-6) 1.18 4.76 -38.12 1 6 1 70 349.432 7 ↓

Analogs

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Popular Name: 1,3-dihydroisobenzofuran-5-yl-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-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) 0.57 4.05 -50.24 2 4 1 46 261.345 1 ↓
Mid Mid (pH 6-8) 0.57 2.73 -7.3 1 4 0 42 260.337 1 ↓

Analogs

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Popular Name: 1,3-dihydroisobenzofuran-5-yl-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-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) 0.57 4.54 -54.19 2 4 1 46 261.345 1 ↓
Mid Mid (pH 6-8) 0.57 3.22 -8.5 1 4 0 42 260.337 1 ↓

Analogs

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Popular Name: 1,3-dihydroisobenzofuran-5-yl-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-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) 0.57 4.53 -51.44 2 4 1 46 261.345 1 ↓
Mid Mid (pH 6-8) 0.57 3.18 -8.85 1 4 0 42 260.337 1 ↓

Analogs

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Popular Name: N-(5-bromo-2-chloro-phenyl)-1,3-dihydroisobenzofuran-5-carboxamide N-(5-bromo-2-chloro-phenyl)-1,3-…

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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) 3.96 7.07 -8.28 1 3 0 38 352.615 2 ↓

Parameters Provided:

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