UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20366796
20366796
29763588
29763588

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Popular Name: (Z)-1,1,1-trifluoro-4-[4-(2-hydroxyethyl)piperazino]-3-buten-2-one (Z)-1,1,1-trifluoro-4-[4-(2-hydr…

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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 0.82 -42.86 2 4 1 44 253.244 5 ↓

Analogs

52521549
52521549

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Popular Name: N-(1-adamantyl)-4-(2-{[(1-adamantylamino)carbothioyl]amino}ethyl)tetrahydro-1(2H)-pyrazinecarbothioamide N-(1-adamantyl)-4-(2-{[(1-adaman…

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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) 6.25 -6.79 -58.21 4 5 1 43 516.845 9 ↓

Analogs

36043373
36043373
42206777
42206777

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Popular Name: 4-(2-morpholino-2-oxoethyl)tetrahydro-1(2H)-pyrazinecarbaldehyde 4-(2-morpholino-2-oxoethyl)tetra…

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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 -1.31 -47.59 1 6 1 54 242.299 2 ↓

Analogs

34380072
34380072

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Popular Name: (2R)-3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-1,1,1-trifluoro-2-propanol (2R)-3-(1,4-dioxa-8-azaspiro[4.5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.90 -1.27 -40.09 2 4 1 43 256.244 3 ↓

Analogs

20405084
20405084

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Popular Name: N-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)tetrahydro-1(2H)-pyrazinecarboxamide N-(1,3-benzodioxol-5-yl)-4-(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) 2.76 -1.86 -63.2 2 8 1 73 384.412 3 ↓

Analogs

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Popular Name: 1,3-Benzoxazol-5-ylacetic acid 1,3-Benzoxazol-5-ylacetic acid

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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 2.73 -48.83 0 4 -1 66 176.151 2 ↓

Analogs

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Popular Name: 2-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]acetic acid 2-[2-(4-pyridinyl)-1,3-benzoxazo…

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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 -1.54 -49.53 0 5 -1 79 253.237 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(1,3-Benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid (4S)-2-(1,3-Benzodioxol-5-yl)-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) -0.28 4.68 -34.89 2 5 0 75 253.279 2 ↓
Hi High (pH 8-9.5) -0.28 3.94 -42.14 1 5 -1 71 252.271 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(1,3-Benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid (4S)-2-(1,3-Benzodioxol-5-yl)-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) -0.28 4.75 -30.79 2 5 0 75 253.279 2 ↓
Hi High (pH 8-9.5) -0.28 3.77 -42.58 1 5 -1 71 252.271 2 ↓

Analogs

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Popular Name: 2-Benzo[d]1,3-dioxolen-5-yl-1,3-thiazolidine-4-carboxylic acid 2-Benzo[d]1,3-dioxolen-5-yl-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) -0.28 4.63 -30.41 2 5 0 75 253.279 2 ↓
Hi High (pH 8-9.5) -0.28 3.88 -39.73 1 5 -1 71 252.271 2 ↓

Analogs

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Popular Name: 2-Benzo[d]1,3-dioxolen-5-yl-1,3-thiazolidine-4-carboxylic acid 2-Benzo[d]1,3-dioxolen-5-yl-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) -0.28 4.7 -34.18 2 5 0 75 253.279 2 ↓
Hi High (pH 8-9.5) -0.28 3.43 -44.3 1 5 -1 71 252.271 2 ↓

Analogs

4014584
4014584

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Popular Name: 6-(1,3-benzodioxol-5-yl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid 6-(1,3-benzodioxol-5-yl)-2-oxo-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) 0.95 -3.29 -45.53 2 7 -1 99 261.213 2 ↓

Analogs

4014587
4014587

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Popular Name: 6-(1,3-benzodioxol-5-yl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid 6-(1,3-benzodioxol-5-yl)-2-oxo-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) 0.96 1.78 -45.56 2 7 -1 100 261.213 2 ↓

Analogs

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Popular Name: 3-chloro-5-(trifluoromethyl)-N-{2-[5-(trifluoromethyl)-1H-1,3-benzimidazol-1-yl]ethyl}-2-pyridinamine 3-chloro-5-(trifluoromethyl)-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) 4.46 3.28 -46.61 2 4 1 43 409.741 6 ↓

Analogs

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Popular Name: 1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-3-hydrazino-6-(trifluoromethyl)-2(1H)-quinoxalinone 1-(2-{[3-chloro-5-(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) 3.58 -2.88 -42.78 5 7 1 99 467.781 7 ↓

Analogs

20218566
20218566

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Popular Name: 3-chloro-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-6-(trifluoromethyl)-2(1H)-quinoxalinone 3-chloro-1-(2-{[3-chloro-5-(trif…

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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) 5.01 2.2 -44.32 2 5 1 61 472.196 6 ↓

Analogs

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Popular Name: 5-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one 5-(2-{[3-chloro-5-(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) 3.84 11.36 -51.45 2 7 1 78 477.776 6 ↓

Analogs

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Popular Name: 1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-6-(trifluoromethyl)-1,4-dihydro-2,3-quinoxalinedione 1-(2-{[3-chloro-5-(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) 3.21 2.14 -47.16 3 6 1 81 453.75 6 ↓

Analogs

4073035
4073035

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Popular Name: 3-amino-3-(1,3-benzodioxol-5-yl)-1-propanol 3-amino-3-(1,3-benzodioxol-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) -1.04 -4.77 -53.95 4 4 1 66 196.226 3 ↓

Analogs

4073036
4073036
36156839
36156839
36156841
36156841

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Popular Name: 3-amino-3-(1,3-benzodioxol-5-yl)-1-propanol 3-amino-3-(1,3-benzodioxol-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) -1.04 -4.77 -53.54 4 4 1 66 196.226 3 ↓

Analogs

4050746
4050746

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Popular Name: 3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid 3-(1,3-benzodioxol-5-yl)-3-[(2,2…

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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) 0.43 3.87 -48.72 1 6 -1 88 304.2 5 ↓
Hi High (pH 8-9.5) 1.52 2.76 -117.35 0 6 -2 94 303.192 5 ↓

Analogs

2505787
2505787

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Popular Name: 3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid 3-(1,3-benzodioxol-5-yl)-3-[(2,2…

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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) 0.43 0.4 -51.71 1 6 -1 87 304.2 5 ↓

Analogs

4014635
4014635

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Popular Name: 3-(1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)propanoic acid 3-(1,3-benzodioxol-5-yl)-3-(1,1-…

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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) 0.59 -4.08 -45.03 1 7 0 97 327.358 4 ↓

Analogs

4014636
4014636

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Popular Name: 3-(1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)propanoic acid 3-(1,3-benzodioxol-5-yl)-3-(1,1-…

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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) 0.59 -3.82 -68.15 1 7 0 97 327.358 4 ↓

Analogs

2586166
2586166
2586221
2586221
2597538
2597538
44196202
44196202
44196319
44196319

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Popular Name: 3-amino-3-(1,3-benzodioxol-5-yl)propanoic acid 3-amino-3-(1,3-benzodioxol-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) -1.17 -2.53 -46.18 3 5 0 86 209.201 3 ↓

Analogs

2586166
2586166
2586221
2586221
2597538
2597538
44196202
44196202
44196319
44196319

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Popular Name: 3-amino-3-(1,3-benzodioxol-5-yl)propanoic acid 3-amino-3-(1,3-benzodioxol-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) -1.17 -2.54 -46.8 3 5 0 86 209.201 3 ↓

Analogs

34963013
34963013
4092840
4092840

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Popular Name: 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid 3-amino-3-(2,3-dihydro-1,4-benzo…

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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) -1.55 -2.55 -44.64 3 5 0 86 223.228 3 ↓

Analogs

4092841
4092841

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Popular Name: 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid 3-amino-3-(2,3-dihydro-1,4-benzo…

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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) -1.55 -2.55 -44.65 3 5 0 86 223.228 3 ↓

Analogs

44242567
44242567

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Popular Name: 2-({5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetic acid 2-({5-[(1,3-benzodioxol-5-ylcarb…

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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 4.77 -54.24 1 8 -1 113 338.346 5 ↓
Hi High (pH 8-9.5) 1.47 3.09 -98.76 0 8 -2 120 337.338 5 ↓

Analogs

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Popular Name: 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid 4-(2,3-dihydro-1H-inden-5-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) 1.67 7.44 -47.96 0 3 -1 57 217.244 4 ↓

Analogs

33336337
33336337

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Popular Name: 4-oxo-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-butenoic acid 4-oxo-4-(3-oxo-3,4-dihydro-2H-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) 0.25 3.49 -46.59 1 6 -1 96 246.198 3 ↓

Analogs

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Popular Name: 6-bromo-2-oxo-2H-chromen-3-ylphosphonic acid 6-bromo-2-oxo-2H-chromen-3-ylpho…

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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 0.39 -140.85 0 5 -2 93 303.004 1 ↓

Analogs

19848894
19848894

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Popular Name: 6-bromo-N-(2-morpholinoethyl)-2-oxo-2H-chromene-3-carboxamide 6-bromo-N-(2-morpholinoethyl)-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) 1.80 7.38 -59.43 2 6 1 73 382.234 4 ↓

Analogs

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Popular Name: 6-bromo-2-oxo-N-(2-piperidinoethyl)-2H-chromene-3-carboxamide 6-bromo-2-oxo-N-(2-piperidinoeth…

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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) 2.86 0.03 -56.66 2 5 1 63 380.262 4 ↓

Analogs

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Popular Name: 1-[(4-{2-[(E)-1,3-benzodioxol-5-ylmethylidene]hydrazino}-3-nitrophenyl)sulfonyl]-4-piperidinecarboxylic acid 1-[(4-{2-[(E)-1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 -4.45 -57.88 1 12 -1 166 475.459 7 ↓

Analogs

20405326
20405326
33688183
33688183

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Popular Name: (E)-2-(1,3-benzodioxol-5-yl)-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1-ethenesulfonamide (E)-2-(1,3-benzodioxol-5-yl)-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) 3.46 -4.68 -49.46 3 7 1 90 450.846 8 ↓

Analogs

12410298
12410298
13099346
13099346

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Popular Name: PIPERIC ACID PIPERIC ACID

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 0.57 -52.07 0 4 -1 59 217.2 3 ↓

Analogs

6473230
6473230

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Popular Name: 3-{4-[(E)-1,3-benzodioxol-5-ylmethylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}-1,3-thiazolane-4-carboxylic acid 3-{4-[(E)-1,3-benzodioxol-5-ylme…

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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 -3.81 -67.67 1 8 -1 107 346.344 3 ↓

Analogs

6473231
6473231

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Popular Name: 3-{4-[(E)-1,3-benzodioxol-5-ylmethylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}-1,3-thiazolane-4-carboxylic acid 3-{4-[(E)-1,3-benzodioxol-5-ylme…

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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 -3.81 -69.67 1 8 -1 107 346.344 3 ↓

Analogs

5763909
5763909

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Popular Name: 2-({5-[(E)-1,3-benzodioxol-5-ylmethylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)acetic acid 2-({5-[(E)-1,3-benzodioxol-5-ylm…

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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) 0.24 -4.07 -46.07 1 7 -1 100 305.291 4 ↓

Analogs

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Popular Name: 5-(1,3-benzodioxol-5-ylmethylene)-3-(morpholinomethyl)-2-thioxotetrahydro-4H-imidazol-4-one 5-(1,3-benzodioxol-5-ylmethylene…

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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 -3.09 -41.12 2 7 1 69 348.404 3 ↓

Analogs

20366933
20366933

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Popular Name: 5-(1,3-benzodioxol-5-ylmethylene)-3-(piperidinomethyl)-2-thioxotetrahydro-4H-imidazol-4-one 5-(1,3-benzodioxol-5-ylmethylene…

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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) 1.96 -1.96 -38.7 2 6 1 60 346.432 3 ↓

Analogs

20386922
20386922

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Popular Name: 2-(2-morpholinoethyl)-4-nitro-1-isoindolinone 2-(2-morpholinoethyl)-4-nitro-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) 0.75 -0.36 -45.54 1 7 1 79 292.315 4 ↓

Analogs

20385685
20385685

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Popular Name: 2-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-4-nitro-1H-isoindole-1,3(2H)-dione 2-(2-{[3-chloro-5-(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) 3.21 1.88 -42.26 2 8 1 111 415.735 6 ↓

Analogs

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Popular Name: 4-amino-2-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1H-isoindole-1,3(2H)-dione 4-amino-2-(2-{[3-chloro-5-(trifl…

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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) 2.73 -0.99 -34.91 4 6 1 91 385.753 5 ↓

Analogs

4105019
4105019
4105020
4105020

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Popular Name: 2-{[(4-chloro-1,3-benzothiazol-2-yl)amino]carbonyl}cyclopropanecarboxylic acid 2-{[(4-chloro-1,3-benzothiazol-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) 2.65 6.8 -55.7 1 5 -1 82 295.727 3 ↓
Lo Low (pH 4.5-6) 2.65 4.86 -16.94 2 5 0 79 296.735 3 ↓

Analogs

4105022
4105022
4105019
4105019
4105020
4105020

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Popular Name: 2-{[(4-chloro-1,3-benzothiazol-2-yl)amino]carbonyl}cyclopropanecarboxylic acid 2-{[(4-chloro-1,3-benzothiazol-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) 2.65 6.88 -49.01 1 5 -1 82 295.727 3 ↓
Lo Low (pH 4.5-6) 2.65 4.88 -12.75 2 5 0 79 296.735 3 ↓

Analogs

4105021
4105021
4105022
4105022
4105019
4105019

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Popular Name: 2-{[(4-chloro-1,3-benzothiazol-2-yl)amino]carbonyl}cyclopropanecarboxylic acid 2-{[(4-chloro-1,3-benzothiazol-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) 2.65 6.88 -48.9 1 5 -1 82 295.727 3 ↓
Lo Low (pH 4.5-6) 2.65 4.88 -12.75 2 5 0 79 296.735 3 ↓

Analogs

4105020
4105020
4105021
4105021
4105022
4105022

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[(4-chloro-1,3-benzothiazol-2-yl)amino]carbonyl}cyclopropanecarboxylic acid 2-{[(4-chloro-1,3-benzothiazol-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) 2.65 6.79 -55.5 1 5 -1 82 295.727 3 ↓
Lo Low (pH 4.5-6) 2.65 4.85 -16.97 2 5 0 79 296.735 3 ↓

Analogs

20218578
20218578

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Popular Name: 8-chloro-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1,4-dihydro-2,3-quinoxalinedione 8-chloro-1-(2-{[3-chloro-5-(trif…

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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) 2.97 -0.18 -40.65 3 6 1 81 420.198 5 ↓

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