UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Estrone Estrone

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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) 3.24 7.14 -7.63 1 2 0 37 270.372 0 ↓

Analogs

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Popular Name: Estradiol Estradiol

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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) 3.43 4.8 -5.19 2 2 0 40 272.388 0 ↓

Analogs

3881360
3881360
3977996
3977996
3977997
3977997
3977998
3977998
4213126
4213126

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Popular Name: Estriol Estriol

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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) 2.51 1.56 -6.31 3 3 0 61 288.387 0 ↓

Analogs

4015531
4015531

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Popular Name: Inosine Inosine

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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) -1.82 -4.43 -23.87 4 9 0 133 268.229 2 ↓
Hi High (pH 8-9.5) -1.36 -6.52 -59.54 3 9 -1 137 267.221 2 ↓

Analogs

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Popular Name: Xanthine Xanthine

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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) -1.09 -0.63 -11.05 3 6 0 94 152.113 0 ↓
Mid Mid (pH 6-8) -0.63 -2.01 -33.4 2 6 -1 97 151.105 0 ↓

Analogs

1718319
1718319

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Popular Name: N-Methylnicotinium N-Methylnicotinium

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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) -3.16 5.88 -27.75 0 2 1 7 177.271 1 ↓

Analogs

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Popular Name: Nicotine imine Nicotine imine

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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) -3.05 5.69 -35.01 0 2 1 16 161.228 1 ↓
Lo Low (pH 4.5-6) -3.05 5.98 -87.61 1 2 2 17 162.236 1 ↓

Analogs

6418213
6418213
32166474
32166474
32166475
32166475
1217
1217

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Popular Name: Cotinine Cotinine

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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) 0.41 4.31 -11.15 0 3 0 33 176.219 1 ↓
Lo Low (pH 4.5-6) 0.41 4.83 -43.66 1 3 1 34 177.227 1 ↓

Analogs

402766
402766
6418212
6418212
6418213
6418213

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Popular Name: (S)-(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone (S)-(-)-1-Methyl-5-(3-pyridyl)-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) 0.41 4.17 -10.68 0 3 0 33 176.219 1 ↓
Lo Low (pH 4.5-6) 0.41 4.68 -43.97 1 3 1 34 177.227 1 ↓

Analogs

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Popular Name: N-ACETYL-5-HYDROXYTRYPTAMINE N-ACETYL-5-HYDROXYTRYPTAMINE

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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) 0.91 1.46 -14.44 3 4 0 65 218.256 3 ↓

Analogs

3830982
3830982

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Popular Name: Dextrin Dextrin

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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) -5.25 -23.42 -16 11 16 0 269 504.438 7 ↓

Analogs

3830982
3830982

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Popular Name: Maltotriose Maltotriose

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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) -5.25 -23.55 -15.09 11 16 0 269 504.438 7 ↓

Analogs

2379161
2379161

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Popular Name: 5-(Pyridin-3-yl)pyrrolidin-2-one 5-(Pyridin-3-yl)pyrrolidin-2-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 -1.82 -10.74 1 3 0 41 162.192 1 ↓
Lo Low (pH 4.5-6) 0.17 -1.71 -39.86 2 3 1 43 163.2 1 ↓

Analogs

3869576
3869576

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Popular Name: 5-(Pyridin-3-yl)pyrrolidin-2-one 5-(Pyridin-3-yl)pyrrolidin-2-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 -1.82 -10.73 1 3 0 41 162.192 1 ↓
Lo Low (pH 4.5-6) 0.17 -1.71 -39.86 2 3 1 43 163.2 1 ↓

Analogs

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Popular Name: Hydroxycotinine Hydroxycotinine

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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) -0.50 1.06 -11.82 1 4 0 53 192.218 1 ↓
Lo Low (pH 4.5-6) -0.50 -2.49 -40.85 2 4 1 54 193.226 1 ↓
Lo Low (pH 4.5-6) -0.50 1.6 -42.29 2 4 1 55 193.226 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Caffeine Caffeine

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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) 0.06 4.9 -11.47 0 6 0 62 194.194 0 ↓

Analogs

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Popular Name: Acetaminophen Acetaminophen

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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) 0.68 0.54 -10.06 2 3 0 49 151.165 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Paraxanthine Paraxanthine

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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) 0.00 3.18 -11.02 1 6 0 73 180.167 0 ↓

Analogs

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Popular Name: 3-Methylxanthine 3-Methylxanthine

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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) -1.02 1.1 -11.24 2 6 0 84 166.14 0 ↓

Analogs

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Popular Name: Theophylline Theophylline

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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) 0.00 3.24 -11.33 1 6 0 73 180.167 0 ↓

Analogs

3977992
3977992
3977993
3977993
3977994
3977994
5275870
5275870
11592748
11592748

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Popular Name: Ethinyl Estradiol Ethinyl Estradiol

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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 5.85 -5.9 2 2 0 40 296.41 0 ↓

Analogs

34477987
34477987

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Popular Name: 5-Hydroxypyrazinamide 5-Hydroxypyrazinamide

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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) -1.26 -4.11 -9.5 3 5 0 88 139.114 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Methylxanthine 7-Methylxanthine

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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) -1.02 1.03 -10.98 2 6 0 84 166.14 0 ↓

Analogs

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Popular Name: Theobromine Theobromine

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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 2.75 -11.27 1 6 0 73 180.167 0 ↓

Analogs

3881974
3881974
3881975
3881975
3881976
3881976
3881977
3881977
4015070
4015070

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Popular Name: STANOLONE STANOLONE

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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) 3.43 6.99 -5.86 1 2 0 37 290.447 0 ↓

Analogs

3651042
3651042

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Popular Name: 5-Hydroxyindoleacetaldehyde 5-Hydroxyindoleacetaldehyde

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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) 1.58 -1.28 -8.63 2 3 0 53 175.187 2 ↓

Analogs

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Popular Name: 6-HYDROXYMELATONIN 6-HYDROXYMELATONIN

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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) 0.73 1.48 -15.89 3 5 0 74 248.282 4 ↓

Analogs

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Popular Name: Dimethyl sulfone Dimethyl sulfone

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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) -0.29 -1.22 -12.1 0 2 0 34 94.135 0 ↓

Analogs

4098238
4098238
39091
39091

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Popular Name: eriodictyol eriodictyol

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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) 1.63 -1.2 -12.56 4 6 0 107 288.255 1 ↓
Hi High (pH 8-9.5) 1.63 -0.21 -53.53 3 6 -1 110 287.247 1 ↓

Analogs

26516460
26516460
34939306
34939306
34939334
34939334

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Popular Name: Edaravone Edaravone

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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 4.95 -14.59 1 3 0 38 174.203 1 ↓
Ref Reference (pH 7) 1.78 5.2 -11.06 0 3 0 33 174.203 1 ↓
Mid Mid (pH 6-8) 1.79 3.03 -7.71 1 3 0 38 174.203 1 ↓

Analogs

16890027
16890027
16893249
16893249
17014133
17014133
22061249
22061249
5275857
5275857

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Popular Name: 6Beta-hydroxytestosterone 6Beta-hydroxytestosterone

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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) 2.33 -2.71 -6.96 2 3 0 57 304.43 0 ↓

Analogs

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Popular Name: 1-Methylxanthine 1-Methylxanthine

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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) -0.07 1.51 -11 2 6 0 84 166.14 0 ↓
Mid Mid (pH 6-8) -0.56 0.16 -34.56 1 6 -1 87 165.132 0 ↓

Analogs

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Popular Name: NNK NNK

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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 3.76 -13.22 0 5 0 63 207.233 6 ↓

Analogs

34977610
34977610

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Popular Name: 1,5-Dimethyl-4-(methylamino)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one hydrochloride 1,5-Dimethyl-4-(methylamino)-2-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) 1.18 4.52 -15.59 1 4 0 39 217.272 2 ↓

Analogs

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Popular Name: 3-Hydroxymethylantipyrine 3-Hydroxymethylantipyrine

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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 -1.28 -20.07 1 4 0 47 204.229 2 ↓

Analogs

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Popular Name: 4-Hydroxycyclophosphamide 4-Hydroxycyclophosphamide

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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) 0.10 -6.05 -10.02 2 5 0 61 277.088 5 ↓

Analogs

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Popular Name: 3-Dechloroethylifosfamide 3-Dechloroethylifosfamide

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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) -0.10 0.64 -11.72 2 4 0 50 198.59 3 ↓

Analogs

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Popular Name: chloroacetaldehyde chloroacetaldehyde

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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) 0.74 1.13 -4.53 0 1 0 17 78.498 1 ↓

Analogs

22061258
22061258
22061261
22061261
22061252
22061252

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Popular Name: 5'-HydroxyThalidomide 5'-HydroxyThalidomide

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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) -0.57 0.4 -16.09 2 7 0 105 274.232 1 ↓

Analogs

22061252
22061252
22061255
22061255
22061258
22061258

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Popular Name: 5'-HydroxyThalidomide 5'-HydroxyThalidomide

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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) -0.57 0.19 -13.28 2 7 0 105 274.232 1 ↓

Analogs

22061255
22061255
22061258
22061258
22061261
22061261

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Popular Name: 5'-HydroxyThalidomide 5'-HydroxyThalidomide

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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) -0.57 0.21 -13.32 2 7 0 105 274.232 1 ↓

Analogs

22061261
22061261
22061252
22061252
22061255
22061255

Draw Identity 99% 90% 80% 70%

Popular Name: 5'-HydroxyThalidomide 5'-HydroxyThalidomide

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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) -0.57 0.39 -16.08 2 7 0 105 274.232 1 ↓

Analogs

2512178
2512178

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Popular Name: 4-HYDROXY MEPHENYTOIN 4-HYDROXY MEPHENYTOIN

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And 8 More

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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 1.83 -9.39 2 5 0 70 234.255 2 ↓

Analogs

5923859
5923859

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Popular Name: 4-hydroxy mephenytoin 4-hydroxy mephenytoin

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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 1.74 -8.92 2 5 0 70 234.255 2 ↓

Analogs

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Popular Name: 3'-HPPH 3'-HPPH

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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 -3.94 -8.88 3 5 0 78 268.272 2 ↓

Analogs

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Popular Name: 2-Oxoticlopidine 2-Oxoticlopidine

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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 7.04 -8.8 0 2 0 20 279.792 2 ↓
Lo Low (pH 4.5-6) 3.21 9.26 -51.49 1 2 1 22 280.8 2 ↓

Analogs

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Popular Name: 2-Oxoticlopidine 2-Oxoticlopidine

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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 6.7 -7.37 0 2 0 20 279.792 2 ↓
Lo Low (pH 4.5-6) 3.21 8.88 -48.24 1 2 1 22 280.8 2 ↓

Analogs

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Popular Name: Thienodihydropyridinium Thienodihydropyridinium

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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) -0.11 9.51 -26.72 0 1 1 3 262.785 2 ↓

Analogs

22065576
22065576

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Popular Name: 2-Oxoclopidogrel 2-Oxoclopidogrel

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And 3 More

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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) 3.26 8.27 -9.95 0 4 0 47 337.828 4 ↓
Mid Mid (pH 6-8) 3.26 9.9 -46.21 1 4 1 48 338.836 4 ↓

Analogs

34141651
34141651
34141652
34141652
34560667
34560667
34560668
34560668

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Popular Name: 2-Oxoclopidogrel 2-Oxoclopidogrel

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Vendors

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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) 3.26 8.26 -10.23 0 4 0 47 337.828 4 ↓
Mid Mid (pH 6-8) 3.26 9.89 -46.14 1 4 1 48 338.836 4 ↓

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = hmdbmetab
filter.purchasability = purchasable

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'hmdbmetab' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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