UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 36 36

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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) 3.15 7.16 -37.11 1 5 -1 94 361.458 7 ↓
Hi High (pH 8-9.5) 2.56 7.74 -38.77 0 5 -1 91 361.458 7 ↓
Mid Mid (pH 6-8) 2.56 7.16 -11.18 1 5 0 89 362.466 7 ↓

Analogs

15414592
15414592
32250152
32250152
32251827
32251827
34632831
34632831
36373068
36373068

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Popular Name: 700 700

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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) 2.90 9.57 -93.79 2 2 2 9 236.403 0 ↓
Hi High (pH 8-9.5) 2.90 7.96 -29.1 1 2 1 8 235.395 0 ↓

Analogs

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Popular Name: 2-Methylpyridine 2-Methylpyridine

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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
Lo Low (pH 4.5-6) 0.75 3.78 -27.62 1 1 1 14 94.137 0 ↓

Analogs

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Popular Name: Allyl isothiocyanate Allyl isothiocyanate

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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 3.02 -27.34 1 1 1 14 100.166 2 ↓
Mid Mid (pH 6-8) 2.25 2.45 -1.96 0 1 0 12 99.158 2 ↓

Analogs

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Popular Name: ENALAPRIL MALEATE ENALAPRIL MALEATE

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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

Analogs

5159731
5159731
5159745
5159745
5159763
5159763
5167101
5167101
5196632
5196632

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Popular Name: Warfarin Warfarin

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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) 3.03 9.53 -53.12 0 4 -1 70 307.325 4 ↓
Mid Mid (pH 6-8) 3.03 8.5 -11.58 1 4 0 68 308.333 4 ↓
Lo Low (pH 4.5-6) 3.03 9.3 -22.82 1 4 0 68 308.333 4 ↓

Analogs

21984495
21984495
22061272
22061272
22061274
22061274
23586802
23586802
23586806
23586806

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Popular Name: Topiramate Topiramate

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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) 0.16 -1.52 -44.79 1 9 -1 113 338.358 3 ↓
Mid Mid (pH 6-8) 0.16 -2 -12.26 2 9 0 116 339.366 3 ↓

Analogs

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Popular Name: 468 468

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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) 2.01 7.65 -40.94 2 6 1 77 336.408 0 ↓
Mid Mid (pH 6-8) 2.01 3.81 -7.79 1 6 0 76 335.4 0 ↓

Analogs

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Popular Name: 456 456

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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) 1.75 4.66 -32 2 3 1 28 251.394 0 ↓
Mid Mid (pH 6-8) 1.75 4.42 -28.28 2 3 1 28 251.394 0 ↓
Mid Mid (pH 6-8) 1.75 6.27 -92.77 3 3 2 29 252.402 0 ↓

Analogs

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Popular Name: Arecoline hydrobromide Arecoline hydrobromide

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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

Analogs

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Popular Name: Phthalylsulfathiazole Phthalylsulfathiazole

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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
Mid Mid (pH 6-8) 3.10 6.38 -71.36 2 8 -1 132 402.433 5 ↓

Analogs

39949131
39949131
39949127
39949127
39949129
39949129

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Popular Name: Methylergonovine Maleate Methylergonovine Maleate

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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) 1.56 5.29 -41.27 3 5 1 66 340.447 4 ↓
Mid Mid (pH 6-8) 1.56 3.07 -10.83 2 5 0 65 339.439 4 ↓
Lo Low (pH 4.5-6) 1.56 5.4 -93.43 4 5 2 68 341.455 4 ↓

Analogs

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Popular Name: 318 318

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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) 3.03 16.27 -33.75 0 3 1 18 426.665 12 ↓

Analogs

25072404
25072404

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Popular Name: Methacycline hydrochloride Methacycline hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.75 -2.38 -66.56 6 10 -1 184 441.416 1 ↓
Hi High (pH 8-9.5) -1.02 -1.44 -112.17 5 10 -2 187 440.408 2 ↓
Hi High (pH 8-9.5) -1.75 -1.43 -155.4 5 10 -2 187 440.408 1 ↓

Analogs

915591
915591
19336068
19336068

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Popular Name: MI MI

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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) 3.17 10.32 -144.54 0 8 -2 133 406.346 5 ↓
Mid Mid (pH 6-8) 3.17 9.49 -67.48 1 8 -1 130 407.354 5 ↓
Mid Mid (pH 6-8) 3.17 9.76 -70.02 1 8 -1 130 407.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Noptil Noptil

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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 -1.04 -40.25 1 5 -1 82 231.231 2 ↓
Mid Mid (pH 6-8) 0.80 1.52 -7.19 2 5 0 75 232.239 2 ↓
Mid Mid (pH 6-8) 0.42 -0.99 -40.34 1 5 -1 82 231.231 2 ↓

Analogs

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Popular Name: ACESULFAME POTASSIUM ACESULFAME POTASSIUM

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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) -0.01 -3.58 -42.94 0 5 -1 79 162.146 0 ↓
Ref Reference (pH 7) -0.01 -4.34 -14.5 1 5 0 76 163.154 0 ↓
Lo Low (pH 4.5-6) -0.19 -2.09 -11.04 1 5 0 72 163.154 0 ↓

Analogs

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Popular Name: lupulone lupulone

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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

Analogs

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Popular Name: 11 11

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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
Mid Mid (pH 6-8) 3.15 8.88 -8.32 1 5 0 94 361.458 7 ↓

Analogs

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Popular Name: Cetirizine hydrochloride Cetirizine hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.32 11.75 -54.34 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 11.36 -60.96 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 9.49 -48.34 0 5 -1 56 387.887 8 ↓

Analogs

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Popular Name: Cetirizine hydrochloride Cetirizine hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.32 11.77 -54.58 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 11.3 -61.05 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 9.46 -48.26 0 5 -1 56 387.887 8 ↓

Analogs

3641749
3641749
12404993
12404993
1683616
1683616

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Popular Name: 2,6-dimethylpiperidine 2,6-dimethylpiperidine

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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 3.56 -31.68 2 1 1 17 114.212 0 ↓

Analogs

12404993
12404993
1683616
1683616

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Popular Name: 2,6-dimethylpiperidine 2,6-dimethylpiperidine

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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 3.56 -31.69 2 1 1 17 114.212 0 ↓

Analogs

3641748
3641748
3641749
3641749
12404993
12404993

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Popular Name: 2,6-dimethylpiperidine 2,6-dimethylpiperidine

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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 3.84 -30.64 2 1 1 17 114.212 0 ↓

Analogs

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Popular Name: Cyclamic acid Cyclamic 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) -0.94 -0.54 -42.79 1 4 -1 69 178.233 2 ↓

Analogs

1769096
1769096
2036848
2036848
3650334
3650334
3831422
3831422
3831423
3831423

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Popular Name: Riboflavin Riboflavin

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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) -0.76 -5.45 -21.72 5 10 0 162 376.369 5 ↓

Analogs

34566357
34566357
34588836
34588836

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Popular Name: Saccharin Saccharin

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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) 0.30 -2.72 -47.81 0 4 -1 70 182.18 0 ↓
Ref Reference (pH 7) 0.30 -3.48 -15.16 1 4 0 67 183.188 0 ↓

Analogs

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Popular Name: Piperidinium acetate Piperidinium 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) 0.66 2.46 -34.4 2 1 1 17 86.158 0 ↓

Analogs

12466871
12466871
12466998
12466998
12503096
12503096
16036549
16036549
44135881
44135881

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Popular Name: Hyoscyamine Hyoscyamine

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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) 1.77 -0.01 -37.55 2 4 1 50 290.383 5 ↓

Analogs

12466871
12466871
12466998
12466998
12503096
12503096
16036549
16036549
31554738
31554738

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Popular Name: Atropine sulfate Atropine sulfate

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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) 1.77 7.08 -39.97 2 4 1 51 290.383 5 ↓

Analogs

22056311
22056311
22056381
22056381
537891
537891

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Popular Name: Levofloxacin Levofloxacin

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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) -0.26 9.75 -92.26 1 7 0 79 361.373 2 ↓
Mid Mid (pH 6-8) -3.01 7.88 -73.44 2 7 1 82 362.381 1 ↓
Mid Mid (pH 6-8) -0.26 7.41 -63.01 0 7 -1 78 360.365 2 ↓

Analogs

538273
538273
22056311
22056311
22056381
22056381

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Popular Name: Ofloxacin Ofloxacin

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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) -0.26 10.08 -92.39 1 7 0 79 361.373 2 ↓
Mid Mid (pH 6-8) -0.26 7.74 -63.35 0 7 -1 78 360.365 2 ↓
Mid Mid (pH 6-8) -3.01 8.22 -73.63 2 7 1 82 362.381 1 ↓

Analogs

11677069
11677069
11677074
11677074
11677077
11677077
33753897
33753897
44126623
44126623

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Popular Name: (S)-3-Amino-4-oxo-4-(((R)-1-oxo-1-((2,2,4,4-tetramethylthietan-3-yl)amino)propan-2-yl)amino)butanoic acid (S)-3-Amino-4-oxo-4-(((R)-1-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) -0.77 -4.97 -41.21 5 7 0 125 331.438 6 ↓

Analogs

39643233
39643233
39643234
39643234
1927
1927

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Popular Name: L-Phenylalanine L-Phenylalanine

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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 4.02 -34.63 3 3 0 68 165.192 3 ↓

Analogs

388396
388396

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Popular Name: L-Leucine L-Leucine

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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 2.28 -37.79 3 3 0 68 131.175 3 ↓

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Popular Name: Taurine Taurine

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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 -4.36 -57.03 3 4 0 85 125.149 2 ↓

Analogs

18274816
18274816
19014871
19014871
34448986
34448986
34448988
34448988
6661227
6661227

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Popular Name: D-Histidine D-Histidine

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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 2.17 -31.27 4 5 0 96 155.157 3 ↓
Lo Low (pH 4.5-6) -3.00 2.05 -79.72 5 5 1 98 156.165 3 ↓

Analogs

6661404
6661404
18274816
18274816
19014871
19014871
34448986
34448986
34448988
34448988

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Popular Name: L-Histidine L-Histidine

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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 1.48 -37.85 4 5 0 96 155.157 3 ↓
Lo Low (pH 4.5-6) -3.00 1.96 -79.54 5 5 1 98 156.165 3 ↓

Analogs

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Popular Name: Citric acid Citric 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) -1.98 3.22 -217.8 1 7 -3 141 189.099 5 ↓
Mid Mid (pH 6-8) -1.98 1.24 -131.87 2 7 -2 138 190.107 5 ↓
Lo Low (pH 4.5-6) -1.98 -0.74 -64.58 3 7 -1 135 191.115 5 ↓

Analogs

1148
1148

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Popular Name: Doxepin Hydrochloride Doxepin Hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 11.13 -37.52 1 2 1 14 280.391 3 ↓

Analogs

4082602
4082602
5535326
5535326
5748888
5748888
174830
174830

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Popular Name: (-)-Lupinine (-)-Lupinine

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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 3.54 -31.67 2 2 1 25 170.276 1 ↓

Analogs

56950
56950

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Popular Name: Cinchonine Cinchonine

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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) 3.03 8.23 -43.02 2 3 1 38 295.406 3 ↓
Lo Low (pH 4.5-6) 3.03 8.66 -91.1 3 3 2 39 296.414 3 ↓

Analogs

4319
4319
403010
403010
403011
403011

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Popular Name: Labetalol hydrochloride Labetalol hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 3.41 -59.96 6 5 1 100 329.42 8 ↓
Hi High (pH 8-9.5) 2.85 4.41 -83.5 5 5 0 103 328.412 8 ↓

Analogs

416
416

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Popular Name: Labetalol hydrochloride Labetalol hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 3.42 -60.25 6 5 1 100 329.42 8 ↓
Hi High (pH 8-9.5) 2.85 4.43 -83.73 5 5 0 103 328.412 8 ↓

Analogs

403010
403010
403011
403011
416
416

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Popular Name: Labetalol hydrochloride Labetalol hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 3.45 -59.65 6 5 1 100 329.42 8 ↓
Hi High (pH 8-9.5) 2.85 4.46 -83.75 5 5 0 103 328.412 8 ↓

Analogs

416
416

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Popular Name: Labetalol hydrochloride Labetalol hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 3.46 -59.33 6 5 1 100 329.42 8 ↓
Hi High (pH 8-9.5) 2.85 4.47 -83.37 5 5 0 103 328.412 8 ↓

Analogs

4038341
4038341
4245609
4245609
8551993
8551993
8551994
8551994
8551995
8551995

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Popular Name: Clindamycin Clindamycin

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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) 2.06 1.14 -37.29 5 7 1 103 425.999 7 ↓
Hi High (pH 8-9.5) 2.06 -1.13 -8.16 4 7 0 102 424.991 7 ↓

Analogs

3978029
3978029
4038341
4038341
4245609
4245609
8551993
8551993
8551994
8551994

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Popular Name: Clindamycin Clindamycin

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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) 2.06 1.81 -37.41 5 7 1 103 425.999 7 ↓
Hi High (pH 8-9.5) 2.06 -0.5 -7.76 4 7 0 102 424.991 7 ↓

Analogs

5283961
5283961
32219017
32219017

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Popular Name: Diisobutylamine Diisobutylamine

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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 5.16 -33.98 2 1 1 17 130.255 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Nitronaphthalene 1-Nitronaphthalene

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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) 3.06 7.36 -9.35 0 3 0 46 173.171 1 ↓

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