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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 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 5.29 -6.23 0 3 0 39 244.088 3 ↓

Analogs

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Popular Name: methylspiro[BLAH-BLAH,1'-cyclohexane]one methylspiro[BLAH-BLAH,1'-cyclohe…

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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) 3.80 8.68 -42.07 0 6 -1 79 320.376 0 ↓

Analogs

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Popular Name: 4-[(4-chlorophenyl)methyl]-3-isopropyl-1,2,4-triazole 4-[(4-chlorophenyl)methyl]-3-iso…

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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) 2.88 9.68 -11.94 0 3 0 31 235.718 3 ↓

Analogs

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Popular Name: 7-iodo-4,4-dimethyl-tetralin-1-one 7-iodo-4,4-dimethyl-tetralin-1-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) 4.03 8 -6.17 0 1 0 17 300.139 0 ↓

Analogs

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Popular Name: 3-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic 3-[[2-(3,5-difluorophenyl)acetyl…

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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) 1.00 5.1 -49.99 1 4 -1 69 242.201 5 ↓

Analogs

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Popular Name: 3-acetyl-7-(dibenzylamino)chromen-2-one 3-acetyl-7-(dibenzylamino)chrome…

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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) 4.72 14.22 -11.99 0 4 0 51 383.447 6 ↓

Analogs

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Popular Name: 2-(6-ethoxy-1-naphthyl)propan-2-ol 2-(6-ethoxy-1-naphthyl)propan-2-ol

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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 5.43 -5.71 1 2 0 29 230.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-pyrimidin-2-yloxy-phenyl)pyrimidin-2-amine N-(3-chloro-4-pyrimidin-2-yloxy-…

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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) 2.64 5.77 -12.68 1 6 0 73 299.721 4 ↓

Analogs

36723943
36723943
36723945
36723945
2167695
2167695

Draw Identity 99% 90% 80% 70%

Popular Name: [3-bromopropoxy(diphenyl)methyl]benzene [3-bromopropoxy(diphenyl)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) 6.15 13.11 -4.4 0 1 0 9 381.313 7 ↓

Analogs

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Popular Name: [(8S,9S,10R,11S,13S,14R,17R)-17-(2-acetoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15, [(8S,9S,10R,11S,13S,14R,17R)-17-…

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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) 4.43 12.93 -20.34 1 7 0 107 486.605 9 ↓

Analogs

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Popular Name: 2,2,5,5-Tetramethylimidazolidin-4-one 2,2,5,5-Tetramethylimidazolidin-…

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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) -0.45 -0.11 -40.44 3 3 1 46 143.21 0 ↓
Hi High (pH 8-9.5) -0.26 -2.55 -35.49 2 3 0 52 142.202 0 ↓
Mid Mid (pH 6-8) -0.45 -1.25 -5.76 2 3 0 41 142.202 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4,4-trimethyl-5,6-dihydro-1,3-oxazine 2,4,4-trimethyl-5,6-dihydro-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) 1.54 0.72 -3.54 0 2 0 22 127.187 0 ↓

Analogs

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Popular Name: 2-[(6-formyl-2-naphthyl)oxy]acetic 2-[(6-formyl-2-naphthyl)oxy]acetic

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 7.33 -51.43 0 4 -1 66 229.211 4 ↓

Analogs

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Popular Name: 2-methyl-1-(4-nitrophenyl)sulfonyl-isothiourea 2-methyl-1-(4-nitrophenyl)sulfon…

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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) 1.03 2.7 -10.45 2 7 0 118 275.311 4 ↓
Hi High (pH 8-9.5) 1.03 2.73 -37.97 1 7 -1 116 274.303 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-diaza-5-azanidacyclopenta-1,3-dien-1-yl)-4-nitro-benzenesulfonamide N-(2,3-diaza-5-azanidacyclopenta…

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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) 0.44 4.56 -35.67 1 9 -1 132 268.234 4 ↓
Mid Mid (pH 6-8) 0.44 5.1 -43.06 1 9 -1 136 268.234 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-nitrophenyl)sulfonyl-1,2,4-triazol-3-amine 4-(4-nitrophenyl)sulfonyl-1,2,4-…

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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) 0.13 5.4 -14.46 2 9 0 137 269.242 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-nitrophenyl)sulfonyl-1,2,4-triazol-3-amine 2-(4-nitrophenyl)sulfonyl-1,2,4-…

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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) 0.13 4.86 -12.3 2 9 0 137 269.242 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-nitrophenyl)sulfonyl-1,2,4-triazol-3-amine 1-(4-nitrophenyl)sulfonyl-1,2,4-…

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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) 0.13 4.58 -14.11 2 9 0 137 269.242 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-nitrophenyl)sulfonylimidazol-2-amine 1-(4-nitrophenyl)sulfonylimidazo…

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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) 0.66 4.76 -11.82 2 8 0 124 268.254 3 ↓
Lo Low (pH 4.5-6) 0.66 5.25 -42.8 3 8 1 125 269.262 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-bis(4,6-dimethylpyrimidin-2-yl)-N,N'-dimethyl-ethane-1,2-diamine N,N'-bis(4,6-dimethylpyrimidin-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) 2.95 12.3 -10.15 0 6 0 58 300.41 5 ↓
Lo Low (pH 4.5-6) 2.95 12.61 -30.14 1 6 1 59 301.418 5 ↓
Lo Low (pH 4.5-6) 2.95 12.93 -66.75 2 6 2 61 302.426 5 ↓

Analogs

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Popular Name: S-(4-hydroxycyclohexyl) S-(4-hydroxycyclohexyl)

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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) 1.38 2.53 -6.26 1 2 0 37 174.265 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-formyl-5-hydroxy-2-nitro-phenyl)acetamide N-(4-formyl-5-hydroxy-2-nitro-ph…

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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) 0.75 3.72 -48.34 1 7 -1 115 223.164 3 ↓
Mid Mid (pH 6-8) 0.75 2.71 -11.66 2 7 0 112 224.172 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-formyl-3-hydroxy-2-nitro-phenyl)acetamide N-(4-formyl-3-hydroxy-2-nitro-ph…

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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 2.15 -38.81 1 7 -1 115 223.164 3 ↓
Mid Mid (pH 6-8) 0.54 1.36 -10.57 2 7 0 112 224.172 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-hydroxy-3-[2-(2-methoxyanilino)thiazol-4-yl]chromen-2-one 8-hydroxy-3-[2-(2-methoxyanilino…

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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) 4.40 7.07 -13.62 2 6 0 85 366.398 4 ↓
Hi High (pH 8-9.5) 4.40 7.98 -54.96 1 6 -1 87 365.39 4 ↓

Analogs

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Popular Name: 2-(1,3,5-dithiazinan-5-yl)ethanol 2-(1,3,5-dithiazinan-5-yl)ethanol

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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 -0.56 -5.62 1 2 0 23 165.283 2 ↓
Lo Low (pH 4.5-6) 0.58 1.7 -33.95 2 2 1 25 166.291 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-dimethylpyrimidin-2-yl)-4-nitro-benzamide N-(4,6-dimethylpyrimidin-2-yl)-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) 2.26 0.6 -13.58 1 7 0 100 272.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-nosylguanidine 2-nosylguanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 180 0.59 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 975 0.53 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 975 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 180 0.59 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 975 0.53 Binding ≤ 1μM
TRY2_HUMAN P07478 Trypsin II, Human 975 0.53 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 180 0.59 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 975 0.53 Binding ≤ 10μM
TRY2_HUMAN P07478 Trypsin II, Human 975 0.53 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) -0.09 1.8 -12.44 4 8 0 144 244.232 3 ↓

Analogs

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Popular Name: 3-acetyl-6-nitro-coumarin 3-acetyl-6-nitro-coumarin

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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) 1.78 7.94 -19.9 0 6 0 93 233.179 2 ↓

Analogs

33961343
33961343
39244671
39244671
39244672
39244672
39244673
39244673

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Popular Name: 3-amino-3-methylbutan-1-ol 3-amino-3-methylbutan-1-ol

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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) 0.17 -1.92 -42.17 4 2 1 48 104.173 2 ↓

Analogs

1719060
1719060

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Popular Name: 4-Methylbenzophenone 4-Methylbenzophenone

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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) 3.84 8.41 -7.36 0 1 0 17 196.249 2 ↓

Analogs

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Popular Name: acdmpt acdmpt

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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) -4.61 0.75 -105.38 1 6 -2 109 207.122 5 ↓

Analogs

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Popular Name: 4-nitrothiophene-2-sulfonamide 4-nitrothiophene-2-sulfonamide

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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) 0.47 -0.85 -12.74 2 6 0 106 208.22 2 ↓
Hi High (pH 8-9.5) 0.47 -0.37 -38.59 1 6 -1 103 207.212 2 ↓

Analogs

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Popular Name: 5-nitrothiophene-2-sulfonamide 5-nitrothiophene-2-sulfonamide

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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) 0.66 -5.61 -11.25 2 6 0 105 208.22 2 ↓

Analogs

38415920
38415920

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Popular Name: Benzonitrile, 5-formyl-2-hydroxy- (9CI) Benzonitrile, 5-formyl-2-hydroxy…

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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 2.61 -39.42 0 3 -1 64 146.125 1 ↓
Mid Mid (pH 6-8) 1.40 1.83 -9.9 1 3 0 61 147.133 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylic-acid-ethyl-ester 1-aminospiro[4H-naphthalene-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) 3.72 9.02 -8.88 2 3 0 52 285.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 2-sulfamoylacetate ethyl 2-sulfamoylacetate

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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) -0.66 -1.94 -17.47 2 5 0 86 167.186 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyanosulfanyl)-1-(3,4-dihydroxyphenyl)ethan-1-one 2-(cyanosulfanyl)-1-(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) 0.79 1 -13.12 2 4 0 81 209.226 3 ↓
Hi High (pH 8-9.5) 0.79 1.92 -43.17 1 4 -1 84 208.218 3 ↓

Analogs

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Popular Name: 1-(4-Chloro-phenyl)-1H-pyrazole 1-(4-Chloro-phenyl)-1H-pyrazole

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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) 2.34 6.21 -6.15 0 2 0 18 178.622 1 ↓

Analogs

195518
195518
5825203
5825203

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Popular Name: 3-acetyl-7-hydroxy-2H-chromen-2-one 3-acetyl-7-hydroxy-2H-chromen-2-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 4300 0.50 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) 1.34 3.46 -10.14 1 4 0 68 204.181 1 ↓
Hi High (pH 8-9.5) 1.34 4.2 -36.62 0 4 -1 70 203.173 1 ↓

Analogs

203127
203127

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Popular Name: 1-oxa-4-azaspiro[4.5]decane-3,3-diyldimethanol 1-oxa-4-azaspiro[4.5]decane-3,3-…

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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) 0.70 -3.37 -7.61 3 4 0 62 201.266 2 ↓

Analogs

21986157
21986157
3831379
3831379
3831381
3831381

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Popular Name: Prednisolone valerate acetate Prednisolone valerate acetate

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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) 4.43 3.74 -19.44 1 7 0 106 486.605 9 ↓

Analogs

26253036
26253036
26253043
26253043
34000944
34000944
34000945
34000945
40163459
40163459

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Popular Name: 17-Valerate-21-Acetate Prednisolone 17-Valerate-21-Acetate Prednisolone

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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) 4.43 11.58 -21.3 1 7 0 107 486.605 9 ↓

Analogs

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Popular Name: 17-Valerate-21-Acetate Prednisolone 17-Valerate-21-Acetate Prednisolone

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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) 4.43 12.43 -20.42 1 7 0 107 486.605 9 ↓

Analogs

39224165
39224165
2689608
2689608

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Popular Name: m-PEG4-Tosylate m-PEG4-Tosylate

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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) 1.14 3.37 -13.62 0 6 0 71 318.391 11 ↓

Analogs

20443741
20443741
33378851
33378851
49584864
49584864
2004545
2004545

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Popular Name: 4,5-Dimethyloxazole 4,5-Dimethyloxazole

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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) 0.67 0.52 -6.2 0 2 0 26 97.117 0 ↓

Analogs

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Popular Name: 2,3-dihydro-2-oxo-1H-Benzimidazole-5-carboxaldehyde 2,3-dihydro-2-oxo-1H-Benzimidazo…

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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 1.03 -11.27 2 4 0 66 162.148 1 ↓

Analogs

43446735
43446735

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Popular Name: methyl 2-sulfamoylacetate methyl 2-sulfamoylacetate

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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) -1.04 -2.87 -17.44 2 5 0 86 153.159 3 ↓

Analogs

3954245
3954245
13284239
13284239

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Popular Name: 7-[(1R)-1-hydroxypropyl]-8-methyl-11H-indolizino[1,2-b]quinolin-9-one 7-[(1R)-1-hydroxypropyl]-8-methy…

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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 -2.2 -12.28 1 4 0 55 306.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-hydroxypropyl-methyl-BLAHone 1-hydroxypropyl-methyl-BLAHone

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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 6.38 -12.29 1 4 0 55 306.365 2 ↓
Lo Low (pH 4.5-6) 2.58 6.63 -39.74 2 4 1 56 307.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-7-propionyl-11H-indolizino[1,2-b]quinolin-9-one 8-methyl-7-propionyl-11H-indoliz…

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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 0.3 -12.58 0 4 0 51 304.349 2 ↓

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