UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetami N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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) 2.75 8.52 -43.64 2 8 0 98 442.541 9 ↓

Analogs

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Popular Name: N-(6,6-dimethyl-4-oxo-5,7-dihydrobenzothiazol-2-yl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3- N-(6,6-dimethyl-4-oxo-5,7-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) 3.52 9.7 -52 2 8 0 110 457.581 5 ↓
Hi High (pH 8-9.5) 3.71 8.28 -71.56 1 8 -1 116 456.573 5 ↓

Analogs

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Popular Name: (4Z)-3-methyl-4-(1H-quinoxalin-2-ylidene)cyclohexa-2,5-dien-1-one (4Z)-3-methyl-4-(1H-quinoxalin-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) 3.35 6.88 -27.22 1 3 0 46 236.274 0 ↓

Analogs

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Popular Name: (4E)-4-[3-(4-bromo-1-oxido-pyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-2-hydroxy-6-nitro-cyclo (4E)-4-[3-(4-bromo-1-oxido-pyrid…

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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) 0.90 5.4 -117.58 0 10 -2 152 393.109 2 ↓

Analogs

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Popular Name: (4E)-2-hydroxy-4-[3-(2-morpholino-1-oxido-pyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-6-nitro- (4E)-2-hydroxy-4-[3-(2-morpholin…

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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) 0.23 6.93 -127.5 0 12 -2 164 399.319 3 ↓

Analogs

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Popular Name: 4-(2-ethyltetrazol-5-yl)phenol 4-(2-ethyltetrazol-5-yl)phenol

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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 3.94 -64.34 2 5 1 65 191.214 1 ↓

Analogs

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Popular Name: 2-amino-4-(2-propyltetrazol-5-yl)phenol 2-amino-4-(2-propyltetrazol-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) 1.05 2.63 -54.43 4 6 1 91 220.256 2 ↓

Analogs

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Popular Name: (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(4-methylpiperazine-1-carbonyl (6aS,6bS,8aS,11R,12aR,14aR)-3-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) 5.05 13.74 -54.97 2 5 1 62 533.777 1 ↓
Hi High (pH 8-9.5) 5.05 12.16 -70.87 0 5 -1 64 531.761 1 ↓
Mid Mid (pH 6-8) 5.05 11.36 -17.36 1 5 0 61 532.769 1 ↓

Analogs

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Popular Name: propyl propyl

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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) 6.55 14.49 -16.38 1 4 0 64 492.7 4 ↓
Hi High (pH 8-9.5) 6.55 15.27 -68.38 0 4 -1 66 491.692 4 ↓

Analogs

11535490
11535490

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Popular Name: (2R)-N-[(3-ethoxy-4-hydroxy-phenyl)methyleneamino]-2-hydroxy-2-phenyl-acetamide (2R)-N-[(3-ethoxy-4-hydroxy-phen…

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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) 0.61 5.97 -36.34 3 6 0 88 314.341 6 ↓

Analogs

11535489
11535489

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Popular Name: (2S)-N-[(3-ethoxy-4-hydroxy-phenyl)methyleneamino]-2-hydroxy-2-phenyl-acetamide (2S)-N-[(3-ethoxy-4-hydroxy-phen…

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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) 0.61 5.96 -36.14 3 6 0 88 314.341 6 ↓

Analogs

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Popular Name: N-[[(E)-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]-N'-(p-tolyl)-1,3-benzothiazole-2- N-[[(E)-(3-methoxy-4-oxo-1-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) 3.25 12.1 -42.45 1 6 -1 78 415.498 6 ↓
Lo Low (pH 4.5-6) 3.25 12.46 -56.76 3 6 1 77 417.514 6 ↓
Lo Low (pH 4.5-6) 3.25 12.66 -24.61 2 6 0 76 416.506 6 ↓

Analogs

42164126
42164126
42164127
42164127
42164128
42164128
42164129
42164129
42164140
42164140

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Popular Name: 2-methoxy-4-[5-[(3R)-3-piperidyl]-1,2,4-oxadiazol-3-yl]phenol 2-methoxy-4-[5-[(3R)-3-piperidyl…

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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 1.69 -50.55 3 6 1 85 276.316 3 ↓
Mid Mid (pH 6-8) 0.48 2.08 -35.41 2 6 0 80 275.308 2 ↓

Analogs

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Popular Name: 2-methoxy-4-[5-[(3S)-3-piperidyl]-1,2,4-oxadiazol-3-yl]phenol 2-methoxy-4-[5-[(3S)-3-piperidyl…

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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 1.69 -50.36 3 6 1 85 276.316 3 ↓
Mid Mid (pH 6-8) 0.48 2.07 -36.59 2 6 0 80 275.308 2 ↓

Analogs

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Popular Name: 5-amino-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol 5-amino-2-[3-(4-hydroxyphenyl)-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) 2.03 -0.06 -11.95 4 6 0 105 269.26 2 ↓

Analogs

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Popular Name: 4-[5-(5-amino-3-methyl-2-thienyl)-1,2,4-oxadiazol-3-yl]phenol 4-[5-(5-amino-3-methyl-2-thienyl…

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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) 2.66 1.84 -9.03 2 5 0 83 273.317 2 ↓
Mid Mid (pH 6-8) 3.01 1.5 -11.55 3 5 0 85 273.317 2 ↓
Mid Mid (pH 6-8) 2.66 1.84 -9.84 2 5 0 83 273.317 2 ↓

Analogs

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Popular Name: (2S)-N-[(4-hydroxy-3-methoxy-phenyl)methyleneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzoth (2S)-N-[(4-hydroxy-3-methoxy-phe…

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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 9.57 -43.66 2 8 0 102 440.525 5 ↓

Analogs

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Popular Name: benzoic acid, 4-[[4-(1,1-dimethylethyl)benzoyl]amino]-, [1-(4-hydroxyphenyl)propylidene]hydrazide benzoic acid, 4-[[4-(1,1-dimethy…

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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) 5.37 11.66 -30.23 3 6 0 87 443.547 7 ↓

Analogs

8566662
8566662

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Popular Name: (3S)-6-tert-butyl-N-[(2,4-dihydroxyphenyl)methyleneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (3S)-6-tert-butyl-N-[(2,4-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) 2.65 6.54 -62.89 2 7 -1 100 369.397 4 ↓
Lo Low (pH 4.5-6) 2.65 5.79 -33.42 3 7 0 97 370.405 4 ↓

Analogs

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Popular Name: (4E)-4-[[(5-aminotetrazol-1-yl)amino]methylene]-2-methoxy-cyclohexa-2,5-dien-1-one (4E)-4-[[(5-aminotetrazol-1-yl)a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.88 4.07 -26.78 3 8 0 108 234.219 3 ↓
Hi High (pH 8-9.5) -0.10 1.64 -58.14 2 8 -1 114 233.211 3 ↓

Analogs

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Popular Name: 3-[[(E)-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]-2-propyl-quinazolin-4-one 3-[[(E)-(2-hydroxy-4-oxo-1-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) 2.62 7.92 -61.31 1 6 -1 87 322.344 4 ↓
Mid Mid (pH 6-8) 1.08 7.93 -19.43 1 6 0 81 323.352 4 ↓

Analogs

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Popular Name: 3-[[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]-2-propyl-quinazolin-4-one 3-[[(Z)-(3-hydroxy-4-oxo-1-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) 1.94 8.21 -20.47 2 6 0 84 323.352 4 ↓
Hi High (pH 8-9.5) 1.94 8.99 -71.02 1 6 -1 87 322.344 4 ↓

Analogs

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Popular Name: 3-[(4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]-2-propyl-quinazolin-4-one 3-[(4-oxo-1-cyclohexa-2,5-dienyl…

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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 9.9 -23.75 1 5 0 64 307.353 4 ↓

Analogs

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Popular Name: 4-[(3R)-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]benzene-1,3-diol 4-[(3R)-3-methyl-1,2,3,4-tetrahy…

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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) 5.91 10.02 -83.51 1 3 -1 56 354.429 0 ↓
Mid Mid (pH 6-8) 5.91 9.27 -35.33 2 3 0 53 355.437 0 ↓
Lo Low (pH 4.5-6) 5.87 7.99 -24.9 3 3 1 55 356.445 1 ↓

Analogs

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Popular Name: 4-[(3S)-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]benzene-1,3-diol 4-[(3S)-3-methyl-1,2,3,4-tetrahy…

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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) 5.91 10 -83.64 1 3 -1 56 354.429 0 ↓
Mid Mid (pH 6-8) 5.91 9.25 -35.32 2 3 0 53 355.437 0 ↓
Lo Low (pH 4.5-6) 5.87 8.09 -27.91 3 3 1 55 356.445 1 ↓

Analogs

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Popular Name: oxidized Renilla luciferin oxidized Renilla luciferin

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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 10.32 -16.28 2 5 0 75 395.462 6 ↓

Analogs

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Popular Name: 5-bromo-2-methoxy-4-[[(5-nitro-2-pyridyl)hydrazono]methyl]phenol 5-bromo-2-methoxy-4-[[(5-nitro-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) 1.76 7.78 -35.36 2 8 0 109 367.159 5 ↓
Lo Low (pH 4.5-6) 2.54 5.66 -39.76 3 8 1 114 368.167 5 ↓

Analogs

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Popular Name: 1,5-dichloro-10-[(3-hydroxy-4-methoxy-phenyl)methylene]anthracen-9-one 1,5-dichloro-10-[(3-hydroxy-4-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 210 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 210 0.35 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) 6.12 9.76 -11.87 1 3 0 47 397.257 2 ↓

Analogs

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Popular Name: (2,6-dihydroxyphenyl)-trihydroxy-dimethyl-BLAHdione (2,6-dihydroxyphenyl)-trihydroxy…

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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) 6.03 3.36 -59.84 4 8 -1 147 511.506 1 ↓
Hi High (pH 8-9.5) 6.03 4.06 -98.68 3 8 -2 150 510.498 1 ↓
Lo Low (pH 4.5-6) 6.03 2.64 -23.48 5 8 0 145 512.514 1 ↓

Analogs

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Popular Name: (2,6-dihydroxyphenyl)-trihydroxy-dimethyl-BLAHdione (2,6-dihydroxyphenyl)-trihydroxy…

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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) 6.03 3.13 -59.11 4 8 -1 147 511.506 1 ↓
Hi High (pH 8-9.5) 6.03 3.9 -99.14 3 8 -2 150 510.498 1 ↓
Lo Low (pH 4.5-6) 6.03 2.46 -22.58 5 8 0 145 512.514 1 ↓

Analogs

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Popular Name: (2,6-dihydroxyphenyl)-trihydroxy-dimethyl-BLAHdione (2,6-dihydroxyphenyl)-trihydroxy…

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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) 6.03 3.49 -60.76 4 8 -1 147 511.506 1 ↓
Hi High (pH 8-9.5) 6.03 4.21 -98.94 3 8 -2 150 510.498 1 ↓
Lo Low (pH 4.5-6) 6.03 2.65 -26.9 5 8 0 145 512.514 1 ↓

Analogs

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Popular Name: 4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-imino-triazolidin-4-ylidene]cyclohexa-2,5-dien-1-one 4-[1-[2-fluoro-4-(trifluoromethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 7.55 -19.64 3 5 0 77 338.264 2 ↓

Analogs

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Popular Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(E)-(3-bromo-5-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene 4-(1H-benzimidazol-2-ylsulfanylm…

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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) 4.55 10.69 -41.78 3 7 0 96 511.401 7 ↓
Hi High (pH 8-9.5) 4.62 9.16 -49.31 2 7 -1 102 510.393 7 ↓

Analogs

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Popular Name: 2-[4-(4-cyanophenyl)phenoxy]-N'-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]acetohydra 2-[4-(4-cyanophenyl)phenoxy]-N'-…

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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) 2.37 8.77 -40.88 3 7 0 111 387.395 6 ↓
Mid Mid (pH 6-8) 2.37 9.57 -90.68 2 7 -1 114 386.387 6 ↓

Analogs

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Popular Name: (4Z)-3-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]-4-(3-chloro-1H-pyridazin-6-ylidene)cyclohexa-2,5 (4Z)-3-[(2S)-3-(tert-butylamino)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 3.46 -67.76 4 6 1 92 352.842 6 ↓

Analogs

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Popular Name: (4Z)-3-[(2R)-3-(tert-butylamino)-2-hydroxy-propoxy]-4-(3-chloro-1H-pyridazin-6-ylidene)cyclohexa-2,5 (4Z)-3-[(2R)-3-(tert-butylamino)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 3.43 -68.03 4 6 1 92 352.842 6 ↓

Analogs

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Popular Name: 4-[6-amino-1-hydroxy-4-[2-(4-phenyl-1-piperidyl)ethyl]quinazolin-2-ylidene]cyclohexa-2,5-dien-1-one 4-[6-amino-1-hydroxy-4-[2-(4-phe…

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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 12.26 -79.24 5 6 1 88 441.555 3 ↓
Hi High (pH 8-9.5) 4.43 10.83 -56.71 3 6 -1 90 439.539 3 ↓
Mid Mid (pH 6-8) 4.43 13.08 -88.14 4 6 0 91 440.547 3 ↓

Analogs

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Popular Name: N'-[(Z)-(3-allyl-5-ethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(9-oxoacridin-10-yl)acetohydr N'-[(Z)-(3-allyl-5-ethoxy-4-oxo-…

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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) 2.76 12.77 -54.01 2 7 0 89 455.514 8 ↓

Analogs

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Popular Name: N'-[(Z)-(3-bromo-5-nitro-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]benzo[e]benzofuran-2-carbohydrazi N'-[(Z)-(3-bromo-5-nitro-4-oxo-c…

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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 11 -44.57 2 8 0 117 454.236 4 ↓
Hi High (pH 8-9.5) 4.24 8.91 -51.48 1 8 -1 123 453.228 4 ↓
Lo Low (pH 4.5-6) 4.17 11.08 -82.52 3 8 1 122 455.244 4 ↓

Analogs

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Popular Name: (4Z)-4-[[N'-(4-anilino-6-morpholino-1,3,5-triazin-2-yl)hydrazino]methylene]-3-hydroxy-cyclohexa-2,5- (4Z)-4-[[N'-(4-anilino-6-morphol…

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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) 3.00 12.6 -57.69 3 10 -1 127 406.426 6 ↓
Lo Low (pH 4.5-6) 3.00 11.86 -24.71 4 10 0 125 407.434 6 ↓

Analogs

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Popular Name: 4-[4-(2-adamantylidene)-1,3-benzoxazin-2-ylidene]cyclohexa-2,5-dien-1-one 4-[4-(2-adamantylidene)-1,3-benz…

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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) 6.29 9.05 -9.12 1 3 0 46 357.453 1 ↓
Lo Low (pH 4.5-6) 6.07 12.73 -21.79 1 3 0 44 358.461 1 ↓

Analogs

6445713
6445713

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Popular Name: 4-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-2,6-dimethoxy-phenol 4-[4,5-bis(4-methoxyphenyl)-1H-i…

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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) 4.79 9.23 -53.46 2 7 0 86 432.476 6 ↓
Mid Mid (pH 6-8) 4.86 7.87 -38.86 3 7 1 87 433.484 7 ↓
Mid Mid (pH 6-8) 4.86 7.45 -13.09 2 7 0 86 432.476 7 ↓

Analogs

33927349
33927349

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Popular Name: N-[(3-ethoxy-4-hydroxy-5-nitro-phenyl)methyleneamino]-2-(4-phenylphenoxy)acetamide N-[(3-ethoxy-4-hydroxy-5-nitro-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) 3.84 12.54 -59.35 2 9 0 122 435.436 9 ↓
Hi High (pH 8-9.5) 4.03 10.01 -50.67 1 9 -1 129 434.428 9 ↓

Analogs

4472280
4472280

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Popular Name: 2-(2,3-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-phenyl)methyleneamino]acetamide 2-(2,3-dimethylphenoxy)-N-[(4-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) 1.90 8.15 -40.7 2 6 0 77 328.368 6 ↓

Analogs

4464573
4464573

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Popular Name: Cc1ccccc1n2c(=O)c3ccccc3nc2SCC(=O)NN=Cc4ccc(cc4)O Cc1ccccc1n2c(=O)c3ccccc3nc2SCC(=…

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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) 3.66 11.7 -44.16 2 7 0 93 444.516 6 ↓

Analogs

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Popular Name: 4-(6-methyl-4-phenyl-2-quinolinyl)phenol 4-(6-methyl-4-phenyl-2-quinoliny…

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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) 5.85 11.24 -34.99 1 2 0 33 311.384 1 ↓
Mid Mid (pH 6-8) 5.80 9.74 -8.8 1 2 0 33 311.384 2 ↓
Lo Low (pH 4.5-6) 5.80 -0.19 -27.06 2 2 1 34 312.392 2 ↓

Analogs

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Popular Name: N-[3-[[[(E)-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]carbamoyl]phenyl]benzamide N-[3-[[[(E)-(3-methoxy-4-oxo-1-c…

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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 8.27 -45.75 3 7 0 97 389.411 6 ↓

Analogs

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Popular Name: 4-[5-(2-amino-3-thienyl)-1,2,4-oxadiazol-3-yl]-2-methoxy-phenol 4-[5-(2-amino-3-thienyl)-1,2,4-o…

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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 2.66 -35.89 3 6 0 94 289.316 2 ↓

Analogs

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Popular Name: 4-[5-(2-amino-3-thienyl)-1,2,4-oxadiazol-3-yl]phenol 4-[5-(2-amino-3-thienyl)-1,2,4-o…

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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) 2.25 2.55 -32.74 3 5 0 85 259.29 1 ↓
Lo Low (pH 4.5-6) 2.25 3.29 -69.27 4 5 1 86 260.298 1 ↓

Analogs

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Popular Name: N'-[(Z)-(3-chloro-5-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(3,5-dimethylphenoxy)acetoh N'-[(Z)-(3-chloro-5-methoxy-4-ox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 8.73 -42.33 2 6 0 77 362.813 6 ↓
Hi High (pH 8-9.5) 3.40 6.19 -43.6 1 6 -1 83 361.805 6 ↓

Parameters Provided:

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