UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

732134
732134
732141
732141
732151
732151
732153
732153
732161
732161

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Popular Name: 3-(4-Fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxaldehyde 3-(4-Fluorophenyl)-1-phenyl-1H-p…

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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) 3.22 8.96 -8.83 0 3 0 35 266.275 3 ↓

Analogs

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Popular Name: 1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde 1-(4-Fluoro-phenyl)-2,5-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) 2.52 3.68 -8.96 0 2 0 22 217.243 2 ↓

Analogs

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Popular Name: 2-(1,3-benzoxazol-2-ylthio)cyclohex-1-ene-1-carbaldehyde 2-(1,3-benzoxazol-2-ylthio)cyclo…

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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) 3.87 -0.53 -8.22 0 3 0 43 259.33 3 ↓

Analogs

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Popular Name: 3-(2-Bromo-benzoyl)-2-methyl-indolizine-1-carbaldehyde 3-(2-Bromo-benzoyl)-2-methyl-ind…

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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) 4.58 2.3 -12.04 0 3 0 38 342.192 3 ↓

Analogs

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Popular Name: 3-(2-Chloro-benzoyl)-2-methyl-indolizine-1-carbaldehyde 3-(2-Chloro-benzoyl)-2-methyl-in…

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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) 4.45 10.17 -12.52 0 3 0 39 297.741 3 ↓

Analogs

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Popular Name: 7-Methyl-2-phenyl-6-(3-trifluoromethyl-phenyl)-2,4,5,6-tetrahydro-pyrrolo[2,3-g]indazole-8-carbaldehyde 7-Methyl-2-phenyl-6-(3-trifluoro…

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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) 4.93 5.48 -21.49 0 4 0 39 421.422 4 ↓

Analogs

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Popular Name: 3-Bromo-4-chloro-2-methyl-1-(3-trifluoromethyl-phenyl)-6,7-dihydro-1H-indole-5-carbaldehyde 3-Bromo-4-chloro-2-methyl-1-(3-t…

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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) 5.30 3.95 -7.63 0 2 0 22 418.64 3 ↓

Analogs

22171823
22171823
36786883
36786883
36786884
36786884
36788742
36788742
36788743
36788743

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Popular Name: 2-(oxolan-3-yl)-2-(pyrrolidin-1-yl)ethan-1-amine 2-(oxolan-3-yl)-2-(pyrrolidin-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) 0.02 0.32 -46.44 3 3 1 40 185.291 3 ↓
Hi High (pH 8-9.5) 0.02 -0.08 -2.3 2 3 0 38 184.283 3 ↓
Mid Mid (pH 6-8) 0.02 2.6 -30.82 3 3 1 40 185.291 3 ↓

Analogs

37080164
37080164
37080165
37080165
37081294
37081294
37081295
37081295
37097483
37097483

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Popular Name: 3,5-dimethyl-1,4'-bipiperidine 3,5-dimethyl-1,4'-bipiperidine

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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) 1.79 4.95 -31.07 2 2 1 16 197.346 1 ↓
Mid Mid (pH 6-8) 1.79 4.49 -39.58 2 2 1 20 197.346 1 ↓
Mid Mid (pH 6-8) 1.79 6.37 -100.85 3 2 2 21 198.354 1 ↓

Analogs

34369629
34369629

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Popular Name: N-Hydroxy-pentanamidine N-Hydroxy-pentanamidine

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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) 1.27 0.34 -5.54 3 3 0 59 116.164 3 ↓
Lo Low (pH 4.5-6) 1.27 0.28 -31.27 4 3 1 60 117.172 3 ↓
Lo Low (pH 4.5-6) 1.27 0.37 -30.97 4 3 1 60 117.172 3 ↓

Analogs

21814020
21814020
21816656
21816656

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Popular Name: 2-[(pyridin-3-ylmethyl)amino]acetamide 2-[(pyridin-3-ylmethyl)amino]ace…

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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) -1.01 -0.36 -48.75 4 4 1 73 166.204 4 ↓
Mid Mid (pH 6-8) -1.01 -1.76 -12.79 3 4 0 68 165.196 4 ↓

Analogs

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Popular Name: 3-(2,5-dimethylpyrrolidin-1-yl)piperidine dihydrochloride 3-(2,5-dimethylpyrrolidin-1-yl)p…

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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) 1.23 3.2 -36.72 2 2 1 20 183.319 1 ↓
Hi High (pH 8-9.5) 1.23 1.87 -0.96 1 2 0 15 182.311 1 ↓
Mid Mid (pH 6-8) 1.23 3.85 -26.43 2 2 1 16 183.319 1 ↓

Analogs

45663848
45663848
45663849
45663849
36746790
36746790
36746791
36746791
36792232
36792232

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Popular Name: 1-benzyl-N-propylpiperidin-3-amine 1-benzyl-N-propylpiperidin-3-amine

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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) 2.80 8.79 -112.2 3 2 2 21 234.387 5 ↓
Mid Mid (pH 6-8) 2.80 6.57 -37.79 2 2 1 20 233.379 5 ↓
Mid Mid (pH 6-8) 2.80 7.6 -34.5 2 2 1 16 233.379 5 ↓

Analogs

41797642
41797642
43444743
43444743
43444744
43444744
33978628
33978628

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Popular Name: 1-(piperidin-4-yl)pyrrolidine-2-carboxylic acid 1-(piperidin-4-yl)pyrrolidine-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) -1.65 3.77 -32.9 2 4 0 57 198.266 2 ↓
Mid Mid (pH 6-8) -1.65 5.1 -75.4 3 4 1 61 199.274 2 ↓
Mid Mid (pH 6-8) -1.65 2.95 -59.28 2 4 0 60 198.266 2 ↓

Analogs

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Popular Name: ethyl (2E)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate ethyl (2E)-3-[(4-bromophenyl)ami…

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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 7.4 -8.44 1 4 0 62 295.136 5 ↓
Ref Reference (pH 7) 2.74 7.68 -8.69 1 4 0 62 295.136 5 ↓

Analogs

896512
896512
22060611
22060611
22060614
22060614
22060623
22060623
22060626
22060626

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Popular Name: Doxazosin Mesylate Doxazosin Mesylate

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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 9.59 -42.69 3 10 1 114 452.491 4 ↓
Hi High (pH 8-9.5) 2.08 9.28 -18.46 2 10 0 112 451.483 4 ↓

Analogs

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Popular Name: (Tetrahydro-furan-2-ylmethyl)-hydrazine (Tetrahydro-furan-2-ylmethyl)-hy…

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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) -0.98 -0.06 -34.48 4 3 1 52 117.172 2 ↓
Mid Mid (pH 6-8) -0.98 -0.9 -41.71 4 3 1 49 117.172 2 ↓
Mid Mid (pH 6-8) -0.98 -0.62 -3.31 3 3 0 47 116.164 2 ↓

Analogs

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Popular Name: 5-methyl-1-phenyl-2,3-dihydro-1H-imidazol-2-one 5-methyl-1-phenyl-2,3-dihydro-1H…

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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) 1.13 5.36 -12.07 1 3 0 38 174.203 1 ↓

Analogs

32104122
32104122
36789612
36789612
36791747
36791747
36791749
36791749
36791751
36791751

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Popular Name: [4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]amine [4-(3-oxo-3-pyrrolidin-1-ylpropy…

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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) 1.46 5.39 -8.43 2 3 0 46 218.3 3 ↓

Analogs

36753164
36753164

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Popular Name: 5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-amine 5-[(2,4-difluorophenyl)methyl]-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) 2.93 5.46 -8.95 2 2 0 39 226.251 2 ↓
Lo Low (pH 4.5-6) 2.93 5.91 -36.71 3 2 1 40 227.259 2 ↓

Analogs

42205501
42205501
42205504
42205504
36803895
36803895

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Popular Name: 1-(3-bromopropoxy)-3-iodobenzene 1-(3-bromopropoxy)-3-iodobenzene

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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) 4.06 7.36 -3.43 0 1 0 9 340.986 4 ↓

Analogs

39320533
39320533
5923439
5923439
5954485
5954485
5954526
5954526

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Popular Name: (2-methylcyclopropyl)methanol (2-methylcyclopropyl)methanol

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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 0.99 -2.77 1 1 0 20 86.134 1 ↓

Analogs

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Popular Name: 3,6-dimethyl 1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraene-3,6-dicarboxylate 3,6-dimethyl 1,8,9,10,11,11-hexa…

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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) 4.89 11.1 -8.49 0 4 0 53 464.943 4 ↓

Analogs

36751699
36751699

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Popular Name: 8-fluoro-1,2,3,4-tetrahydroquinoline 8-fluoro-1,2,3,4-tetrahydroquino…

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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 4.34 -4.12 1 1 0 12 151.184 0 ↓

Analogs

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Popular Name: 2-(methylamino)propanenitrile 2-(methylamino)propanenitrile

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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) 0.21 0.28 -5.9 1 2 0 36 84.122 1 ↓

Analogs

37860722
37860722
37861084
37861084
37983966
37983966
37983967
37983967

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Popular Name: 4-[(5,6-dichloropyridin-3-yl)carbonyl]morpholine 4-[(5,6-dichloropyridin-3-yl)car…

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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 2.98 -6.89 0 4 0 42 261.108 1 ↓

Analogs

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Popular Name: 1-bromo-2-(1-bromoethyl)benzene 1-bromo-2-(1-bromoethyl)benzene

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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) 3.77 6.92 -1.93 0 0 0 0 263.96 1 ↓

Analogs

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Popular Name: 2-hydroxy-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one 2-hydroxy-1-(2-methyl-2,3-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) 1.05 3.91 -12.99 1 3 0 41 191.23 1 ↓

Analogs

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Popular Name: 4-bromo-3-methyl-2,3-dihydro-1H-inden-1-one 4-bromo-3-methyl-2,3-dihydro-1H-…

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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) 2.81 6.53 -5.27 0 1 0 17 225.085 0 ↓

Analogs

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Popular Name: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethanone 1-(3,5-dimethyl-1-phenyl-1H-pyra…

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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 7.26 -10.71 0 3 0 35 214.268 2 ↓

Analogs

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Popular Name: 1,1-bis(propan-2-yl) 3-oxocyclobutane-1,1-dicarboxylate 1,1-bis(propan-2-yl) 3-oxocyclob…

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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 7.33 -8.17 0 5 0 70 242.271 6 ↓

Analogs

34979014
34979014

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Popular Name: 5-(2-iodophenyl)-3-methyl-1H-1,2,4-triazole 5-(2-iodophenyl)-3-methyl-1H-1,2…

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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) 2.63 6.8 -7.37 1 3 0 42 285.088 1 ↓

Analogs

34956770
34956770

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Popular Name: [2-(dimethylamino)phenyl]methanol [2-(dimethylamino)phenyl]methanol

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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) 1.33 -2.18 -3.89 1 2 0 23 151.209 2 ↓

Analogs

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Popular Name: quinoxalin-2-ylmethanol quinoxalin-2-ylmethanol

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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) 1.31 0.35 -8.62 1 3 0 46 160.176 1 ↓

Analogs

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Popular Name: 2-amino-2,4-dimethylpentanenitrile 2-amino-2,4-dimethylpentanenitrile

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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) 1.60 1.66 -6.45 2 2 0 50 126.203 2 ↓

Analogs

21787379
21787379
21810951
21810951
21810953
21810953
21810955
21810955
21810957
21810957

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Popular Name: 3,4-dimethyl-N-(pentan-3-yl)aniline 3,4-dimethyl-N-(pentan-3-yl)aniline

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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) 5.03 1.42 -2.07 1 1 0 12 191.318 4 ↓

Analogs

32161692
32161692
32161694
32161694
33951487
33951487
5019480
5019480
5019485
5019485

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Popular Name: 3-tert-butyl-7-oxabicyclo[4.1.0]heptane 3-tert-butyl-7-oxabicyclo[4.1.0]…

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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 4.62 -4.17 0 1 0 13 154.253 1 ↓

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Popular Name: 3-Chloropropyl isocyanate 3-Chloropropyl isocyanate

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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) 0.95 0.64 -4.31 0 2 0 29 119.551 3 ↓

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Popular Name: 2-methoxyethanethioamide 2-methoxyethanethioamide

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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 -0.17 -11.12 2 2 0 35 105.162 2 ↓
Lo Low (pH 4.5-6) 0.30 0.08 -37.89 1 2 -1 33 104.154 2 ↓

Analogs

15443518
15443518

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Popular Name: Hydroxy-(1-methyl-1H-imidazol-2-yl)-acetic acidethyl ester Hydroxy-(1-methyl-1H-imidazol-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) -0.47 2.62 -10.54 1 5 0 64 184.195 4 ↓
Mid Mid (pH 6-8) -0.47 3.15 -33.05 2 5 1 66 185.203 4 ↓

Analogs

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Popular Name: 1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one hydrochloride 1-(3-fluorophenyl)-2-(1H-1,2,4-t…

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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 7.63 -14.71 0 4 0 48 205.192 3 ↓

Analogs

34939710
34939710
34939711
34939711
34939712
34939712
42175485
42175485
42175487
42175487

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Popular Name: 3-(2-methylcyclopropyl)-1,2-oxazol-5-amine 3-(2-methylcyclopropyl)-1,2-oxaz…

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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) 1.23 1.17 -7.07 2 3 0 52 138.17 1 ↓
Lo Low (pH 4.5-6) 1.23 1.11 -25.64 3 3 1 53 139.178 1 ↓

Analogs

37006840
37006840
37006841
37006841
37006842
37006842
37027841
37027841
37045204
37045204

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Popular Name: N-(3-aminophenyl)-2-methoxypropanamide N-(3-aminophenyl)-2-methoxypropa…

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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) 0.52 2.04 -15.28 3 4 0 64 194.234 3 ↓

Analogs

39125671
39125671

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Popular Name: 2-Fluoro-6-methoxyphenol 2-Fluoro-6-methoxyphenol

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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) 1.65 1.69 -6.95 1 2 0 29 142.129 1 ↓

Analogs

34597543
34597543
36456569
36456569

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Popular Name: (S)-1-(4-Bromophenyl)ethanol (S)-1-(4-Bromophenyl)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) 2.31 -1.69 -3.72 1 1 0 20 201.063 1 ↓

Analogs

3664258
3664258

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Popular Name: 4-(pyrrolidin-1-ylcarbonyl)-1,2,5-oxadiazol-3-amine 4-(pyrrolidin-1-ylcarbonyl)-1,2,…

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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) 0.08 1.3 -5.81 2 6 0 85 182.183 1 ↓

Analogs

39947466
39947466

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Popular Name: 2-[(4-fluorophenyl)methyl]-3-hydroxypropanenitrile 2-[(4-fluorophenyl)methyl]-3-hyd…

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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) 1.80 3.57 -12.17 1 2 0 44 179.194 3 ↓

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Popular Name: 1-(3-chloropropyl)-3-methylurea 1-(3-chloropropyl)-3-methylurea

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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) 0.62 0.54 -8.87 2 3 0 41 150.609 3 ↓

Analogs

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Popular Name: 3-(5-amino-1,3,4-oxadiazol-2-yl)benzene-1-carbothioamide 3-(5-amino-1,3,4-oxadiazol-2-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 -2.23 -21.63 4 5 0 91 220.257 2 ↓

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Popular Name: 4-(prop-2-yn-1-yloxy)benzaldehyde 4-(prop-2-yn-1-yloxy)benzaldehyde

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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) 1.94 5 -8.58 0 2 0 26 160.172 3 ↓

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