UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5353020
5353020

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Popular Name: olol olol

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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 -2.45 -46.93 4 6 1 88 333.408 8 ↓

Analogs

2007481
2007481

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Popular Name: Befunolol hydrochloride Befunolol hydrochloride

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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) 2.22 -1.86 -47.62 3 5 1 76 292.355 7 ↓

Analogs

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Popular Name: Benzarone Benzarone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22AC_HUMAN Q96S37 Solute Carrier Family 22 Member 12, Human 2800 0.39 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) 3.96 0.72 -9.64 1 3 0 50 266.296 3 ↓

Analogs

2269
2269
44115852
44115852
44115855
44115855
44127716
44127716
44127717
44127717

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Popular Name: Bufuralol Bufuralol

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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 5.83 -38.7 3 3 1 50 262.373 5 ↓

Analogs

1999569
1999569

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Popular Name: arol arol

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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) 4.10 -0.46 -7.07 1 2 0 33 258.704 2 ↓

Analogs

1846457
1846457

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Popular Name: R-803 R-803

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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) 3.69 2.41 -51.22 0 3 -1 53 265.288 3 ↓

Analogs

113418
113418
1693537
1693537
1693542
1693542
1693544
1693544
4759153
4759153

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Popular Name: Furmethoxadone (INN) Furmethoxadone (INN)

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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) 1.19 3.3 -32.32 0 8 0 101 239.187 3 ↓

Analogs

4212261
4212261
6069570
6069570
33650026
33650026

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Popular Name: P-16 P-16

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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) 1.82 -2.1 -51.51 4 7 1 109 348.375 6 ↓

Analogs

2037496
2037496
5734552
5734552
11615944
11615944

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Popular Name: Nifuratel Nifuratel

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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) 1.34 0.54 -34.99 0 8 0 100 285.281 5 ↓

Analogs

2016125
2016125
5735782
5735782
11681576
11681576

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Popular Name: USAN) USAN)

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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) 0.96 1.92 -31.66 1 8 0 104 238.203 3 ↓
Mid Mid (pH 6-8) 0.59 -1.35 -22.71 1 8 0 107 238.203 3 ↓

Analogs

968362
968362
5735828
5735828
7997825
7997825

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Popular Name: Nifurtimox Nifurtimox

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 4300 0.40 Functional ≤ 10μM
Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 6000 0.38 Functional ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 9500 0.37 Functional ≤ 10μM
Z50691-1-O Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other Other 260 0.49 Functional ≤ 10μM
Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 2000 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50418 Z50418 Trypanosoma Brucei 1800 0.42 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 3400 0.40 Functional ≤ 10μM
Z50691 Z50691 Trypanosoma Brucei Gambiense 260 0.49 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 1500 0.43 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 10000 0.37 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) 0.71 1.85 -30.01 0 8 0 109 287.297 3 ↓

Analogs

2001091
2001091

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Popular Name: F-776 F-776

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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 -0.61 -47.85 1 4 -1 73 265.672 4 ↓

Analogs

1846101
1846101

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Popular Name: LS-136509 LS-136509

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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 7.61 -31.29 1 3 1 30 229.303 2 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-2-furamide N-[4-(4-methylpiperidino)-3-[[(1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.42 10.67 -15.38 2 6 0 75 431.536 6 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-2-furamide N-[4-(4-methylpiperidino)-3-[[(1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.42 10.68 -15.09 2 6 0 75 431.536 6 ↓

Analogs

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Popular Name: N-[4-pyrrolidino-3-[[(2R)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-2-furamide N-[4-pyrrolidino-3-[[(2R)-tetrah…

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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) 2.09 -3.23 -14.74 2 7 0 83 383.448 6 ↓

Analogs

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Popular Name: N-[4-pyrrolidino-3-[[(2S)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-2-furamide N-[4-pyrrolidino-3-[[(2S)-tetrah…

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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) 2.09 -3.29 -14.3 2 7 0 83 383.448 6 ↓

Analogs

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Popular Name: N-[3-(isobutylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazino]phenyl]-2-furamide N-[3-(isobutylcarbamoyl)-4-[4-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 8.27 -17.85 2 8 0 87 476.577 8 ↓

Analogs

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Popular Name: N-[3-(cyclohexylcarbamoyl)-4-pyrrolidino-phenyl]-2-furamide N-[3-(cyclohexylcarbamoyl)-4-pyr…

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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) 3.62 -1.92 -12.77 2 6 0 74 381.476 5 ↓

Analogs

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Popular Name: N-[3-(cyclohexylcarbamoyl)-4-(4-methylpiperidino)phenyl]-2-furamide N-[3-(cyclohexylcarbamoyl)-4-(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.36 -1.3 -12.53 2 6 0 74 409.53 5 ↓

Analogs

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Popular Name: N-[4-[4-(2-methoxyphenyl)piperazino]-3-(2-morpholinoethylcarbamoyl)phenyl]-2-furamide N-[4-[4-(2-methoxyphenyl)piperaz…

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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) 2.78 5.25 -19.84 2 10 0 100 533.629 9 ↓
Mid Mid (pH 6-8) 2.78 7.6 -58.57 3 10 1 101 534.637 9 ↓

Analogs

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Popular Name: N-[3-(benzylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazino]phenyl]-2-furamide N-[3-(benzylcarbamoyl)-4-[4-(2-m…

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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) 4.31 9.74 -17.08 2 8 0 87 510.594 8 ↓

Analogs

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Popular Name: N-[3-(benzylcarbamoyl)-4-(4-methylpiperidino)phenyl]-2-furamide N-[3-(benzylcarbamoyl)-4-(4-meth…

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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) 3.86 -1.06 -12.02 2 6 0 74 417.509 6 ↓

Analogs

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Popular Name: N-[[4-(2,4-dichlorophenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]methyl]-2-furamide N-[[4-(2,4-dichlorophenyl)-5-[(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.10 13 -11.92 1 6 0 73 473.385 7 ↓

Analogs

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Popular Name: N-[[4-(2,4-dichlorophenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]methyl]-2-furamide N-[[4-(2,4-dichlorophenyl)-5-(m-…

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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) 4.73 11.71 -13.16 1 7 0 82 489.384 8 ↓

Analogs

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Popular Name: N-[[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]methyl]-2-furamide N-[[4-(5-chloro-2-methyl-phenyl)…

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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) 4.71 11.97 -13.94 1 7 0 82 468.966 8 ↓

Analogs

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Popular Name: N-[3-(benzylcarbamoyl)-4-piperidino-phenyl]-2-furamide N-[3-(benzylcarbamoyl)-4-piperid…

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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) 3.62 -1.42 -12.12 2 6 0 74 403.482 6 ↓

Analogs

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Popular Name: N-[3-(diethylcarbamoyl)-4-piperidino-phenyl]-2-furamide N-[3-(diethylcarbamoyl)-4-piperi…

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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 -0.31 -15.27 1 6 0 65 369.465 6 ↓

Analogs

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Popular Name: N-[3-[[(1S)-1-phenylethyl]carbamoyl]-4-piperidino-phenyl]-2-furamide N-[3-[[(1S)-1-phenylethyl]carbam…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.17 -0.66 -12.63 2 6 0 74 417.509 6 ↓

Analogs

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Popular Name: N-[3-[[(1R)-1-phenylethyl]carbamoyl]-4-piperidino-phenyl]-2-furamide N-[3-[[(1R)-1-phenylethyl]carbam…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.17 -0.66 -12.77 2 6 0 74 417.509 6 ↓

Analogs

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Popular Name: N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidino-phenyl]-2-furamide N-[3-(4-methylpiperidine-1-carbo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 -1.04 -13.22 1 6 0 65 395.503 4 ↓

Analogs

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Popular Name: N-[3-(diethylcarbamoyl)-4-pyrrolidino-phenyl]-2-furamide N-[3-(diethylcarbamoyl)-4-pyrrol…

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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 -1.14 -16.25 1 6 0 65 355.438 6 ↓

Analogs

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Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(phenethylcarbamoyl)phenyl]-2-furamide N-[4-(3,4-dihydro-1H-isoquinolin…

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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) 4.50 -1.09 -15.61 2 6 0 74 465.553 7 ↓

Analogs

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Popular Name: N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidino)phenyl]-2-furamide N-[3-(4-methylpiperidine-1-carbo…

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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) 3.38 -1.16 -15.77 1 6 0 65 409.53 4 ↓

Analogs

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Popular Name: N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidino)phenyl]-2-furamide N-[3-(cyclopropylcarbamoyl)-4-(4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 -1.48 -12.33 2 6 0 74 367.449 5 ↓

Analogs

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Popular Name: N-[3-(cyclopropylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-furamide N-[3-(cyclopropylcarbamoyl)-4-(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) 3.07 -1.64 -14 2 6 0 74 401.466 5 ↓

Analogs

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Popular Name: N-[4-(4-benzylpiperidino)-3-[[(2R)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-2-furamide N-[4-(4-benzylpiperidino)-3-[[(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.26 -2.25 -13.1 2 7 0 83 487.6 8 ↓

Analogs

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Popular Name: N-[4-(4-benzylpiperidino)-3-[[(2S)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-2-furamide N-[4-(4-benzylpiperidino)-3-[[(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.26 10.67 -15.99 2 7 0 84 487.6 8 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-[[(2R)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-2-furamide N-[4-(4-methylpiperidino)-3-[[(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 -2.6 -13.78 2 7 0 83 411.502 6 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-[[(2S)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-2-furamide N-[4-(4-methylpiperidino)-3-[[(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 -2.65 -13.47 2 7 0 83 411.502 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopentanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(2-furfuryl 2-[[4-chloro-6-[(3S)-4-(cyclopen…

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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) 3.82 8.2 -16.23 1 8 0 92 478.018 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-3-methyl-4-propionyl-piperazino]pyrimidin-2-yl]thio]-N-(2-furfuryl)acetamide 2-[[4-chloro-6-[(3R)-3-methyl-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 6.55 -16.97 1 8 0 92 437.953 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-3-methyl-4-propionyl-piperazino]pyrimidin-2-yl]thio]-N-(2-furfuryl)acetamide 2-[[4-chloro-6-[(3S)-3-methyl-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 6.56 -16.96 1 8 0 92 437.953 7 ↓

Analogs

15018981
15018981
6479962
6479962

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[[4-methyl-5-(3-methylbenzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ac N-(3-chloro-4-methyl-phenyl)-2-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.18 12.08 -12.98 1 6 0 73 426.929 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(4-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(2-furfuryl)acet 2-[[4-chloro-6-[(3S)-4-(4-chloro…

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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 8.97 -16.53 1 8 0 92 520.442 7 ↓

Analogs

13655754
13655754
5521268
5521268

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Popular Name: 3-(benzofuran-2-yl)-5-isopropylsulfanyl-4-methyl-1,2,4-triazole 3-(benzofuran-2-yl)-5-isopropyls…

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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) 3.68 9.6 -9.33 0 4 0 44 273.361 3 ↓

Analogs

43608141
43608141

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Popular Name: N-[(S)-2-furyl-[3-(trifluoromethyl)phenyl]methyl]ethanamine N-[(S)-2-furyl-[3-(trifluorometh…

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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) 3.78 8.08 -40.48 2 2 1 30 270.274 5 ↓
Hi High (pH 8-9.5) 3.78 6.93 -4.52 1 2 0 25 269.266 5 ↓

Analogs

43608139
43608139

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Popular Name: N-[(R)-2-furyl-[3-(trifluoromethyl)phenyl]methyl]ethanamine N-[(R)-2-furyl-[3-(trifluorometh…

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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) 3.78 8.08 -40.56 2 2 1 30 270.274 5 ↓
Hi High (pH 8-9.5) 3.78 6.99 -4.12 1 2 0 25 269.266 5 ↓

Analogs

43608144
43608144

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Popular Name: N-[(R)-(2,6-dimethoxyphenyl)-(2-furyl)methyl]ethanamine N-[(R)-(2,6-dimethoxyphenyl)-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 6.23 -27.98 2 4 1 48 262.329 6 ↓

Analogs

43608142
43608142

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Popular Name: N-[(S)-(2,6-dimethoxyphenyl)-(2-furyl)methyl]ethanamine N-[(S)-(2,6-dimethoxyphenyl)-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 6.25 -27.96 2 4 1 48 262.329 6 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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