UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: cis-urocanic acid cis-urocanic 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
Hi High (pH 8-9.5) -0.04 4.06 -54.8 1 4 -1 69 137.118 2 ↓

Analogs

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Popular Name: [3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-(4-fluorophenyl)sulfonyl-azanide [3-(3,5-dimethoxyanilino)quinoxa…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 5.67 -58.98 0 8 -1 105 453.475 6 ↓
Ref Reference (pH 7) 4.94 6.79 -50.07 1 8 -1 105 453.475 7 ↓
Mid Mid (pH 6-8) 4.94 7.33 -15.42 2 8 0 102 454.483 7 ↓

Analogs

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Popular Name: 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine 4-(2,4-dichlorophenyl)-5-phenyld…

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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) 5.11 9.15 -6.77 2 5 0 77 344.205 3 ↓
Ref Reference (pH 7) 5.11 7.77 -6.42 2 5 0 77 344.205 3 ↓

Analogs

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Popular Name: 1,3,5-Tris(bromomethyl)benzene 1,3,5-Tris(bromomethyl)benzene

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.98 8.65 -3.67 0 0 0 0 356.883 3 ↓

Analogs

39863778
39863778
33793474
33793474
33907946
33907946

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Popular Name: (5Z)-2-(2-chloroanilino)-5-[(4-hydroxy-3-nitro-phenyl)methylene]thiazol-4-one (5Z)-2-(2-chloroanilino)-5-[(4-h…

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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) 4.94 6.45 -17.31 2 7 0 111 375.793 3 ↓
Hi High (pH 8-9.5) 5.40 5.72 -89.4 0 7 -2 117 373.777 3 ↓
Hi High (pH 8-9.5) 5.40 6.28 -88.37 0 7 -2 117 373.777 3 ↓

Analogs

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Popular Name: bis(4-bromophenyl)BLAH bis(4-bromophenyl)BLAH

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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) 6.27 14.37 -13.95 0 5 0 52 536.227 2 ↓
Lo Low (pH 4.5-6) 6.27 14.89 -12.25 1 5 0 54 537.235 2 ↓

Analogs

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Popular Name: 2-Mercapto-6-aminopurine; 2-Mercaptoadenine; 2-Thioadenine; 2H-Purine-2-thione, 6-amino-1,3-dihydro-; 6-Amino-2-mercaptopurine; 6-Aminopurine-2-thiol; AI3-52236; Isoguanine, thio-; LS-127159; NSC 52758; Purine-2-thiol, 6-amino- 2-Mercapto-6-aminopurine; 2-Merc…

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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 1.8 -50.85 3 5 -1 80 166.189 0 ↓
Hi High (pH 8-9.5) -1.12 2.33 -39.26 3 5 -1 81 166.189 0 ↓
Hi High (pH 8-9.5) -1.12 2.34 -38.24 3 5 -1 81 166.189 0 ↓

Analogs

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Popular Name: 3,4-dimethyl-5-[2-[(Z)-(4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)amino]pyrimidin-4-yl]thiazol-2- 3,4-dimethyl-5-[2-[(Z)-(4-pipera…

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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) 2.19 9.26 -50.16 3 7 1 80 383.501 4 ↓
Hi High (pH 8-9.5) 1.41 5.94 -12.37 1 7 0 75 382.493 3 ↓
Hi High (pH 8-9.5) 2.19 7.97 -10.28 2 7 0 75 382.493 4 ↓

Analogs

3650249
3650249
8552145
8552145

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Popular Name: D-(-)-Arabinose D-(-)-Arabinose

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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) -2.22 -7.48 -11.99 4 5 0 98 150.13 4 ↓
Ref Reference (pH 7) -2.22 -7.36 -11.73 4 5 0 98 150.13 4 ↓
Ref Reference (pH 7) -2.22 -5.76 -11.37 4 5 0 98 150.13 4 ↓

Analogs

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Popular Name: Prazosin hydrochloride Prazosin 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

Analogs

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Popular Name: 6-(2-chloro-4-thiazol-5-yl-phenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimid 6-(2-chloro-4-thiazol-5-yl-pheny…

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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) 6.23 17.08 -50.99 2 8 1 80 559.119 6 ↓
Hi High (pH 8-9.5) 6.23 14.72 -13.89 1 8 0 79 558.111 6 ↓
Mid Mid (pH 6-8) 6.23 17.84 -127.12 3 8 2 82 560.127 6 ↓

Analogs

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Popular Name: 4-Amino-3-pyrrolidinecarboxylic acid 4-Amino-3-pyrrolidinecarboxylic …

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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 -2.91 -56.93 4 4 0 80 130.147 1 ↓
Hi High (pH 8-9.5) -1.56 -2.19 -41.97 3 4 -1 78 129.139 1 ↓
Mid Mid (pH 6-8) -1.56 -1.77 -56.67 4 4 0 83 130.147 1 ↓

Analogs

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Popular Name: BIBF 1120 BIBF 1120

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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) 4.16 11.6 -47.6 3 9 1 99 540.644 8 ↓
Ref Reference (pH 7) 4.16 11.94 -48.76 3 9 1 99 540.644 8 ↓
Ref Reference (pH 7) 4.62 8.82 -50.42 3 9 1 99 540.644 8 ↓

Analogs

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Popular Name: 4-Piperidinecarboxamide, 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)- 4-Piperidinecarboxamide, 4-amino…

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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) 1.83 6.63 -56.58 5 7 1 102 385.879 4 ↓
Hi High (pH 8-9.5) 1.83 6.36 -11.34 4 7 0 100 384.871 4 ↓

Analogs

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Popular Name: 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol 2-(4,6-diamino-1,3,5-triazin-2-y…

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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: 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-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) 3.22 7.28 -44.08 1 4 -1 73 309.341 4 ↓
Mid Mid (pH 6-8) 3.22 6.68 -18.6 2 4 0 71 310.349 4 ↓
Mid Mid (pH 6-8) 3.22 6.07 -17.85 2 4 0 71 310.349 4 ↓

Analogs

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Popular Name: (3R,2S)-2,3-Diaminobutyric acid 2HCl (3R,2S)-2,3-Diaminobutyric 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

Analogs

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Popular Name: Calcitriol Calcitriol

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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) 5.56 6.98 -5.55 3 3 0 61 416.646 6 ↓

Analogs

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Popular Name: 2,3-Diaminobutanoic acid hydrobromide 2,3-Diaminobutanoic acid hydrobr…

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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

8618002
8618002
26522802
26522802

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Popular Name: Doxercalciferol Doxercalciferol

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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) 6.51 10.74 -3.74 2 2 0 40 412.658 5 ↓

Analogs

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Popular Name: 5-(methanesulfonamido)benzene-1,3-dicarboxylic 5-(methanesulfonamido)benzene-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

Analogs

33954689
33954689
34633903
34633903
44201275
44201275

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Popular Name: cis-urocanic acid cis-urocanic 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) -0.04 4.84 -44.06 2 4 0 70 138.126 2 ↓
Mid Mid (pH 6-8) -0.04 2.94 -47.2 1 4 -1 69 137.118 2 ↓

Analogs

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Popular Name: Uric acid Uric 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) -0.99 -5.59 -30.42 3 7 -1 117 167.104 0 ↓
Lo Low (pH 4.5-6) -1.44 -3.48 -11.55 4 7 0 114 168.112 0 ↓

Analogs

33979243
33979243
33979244
33979244
33979245
33979245
33979246
33979246
8215882
8215882

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Popular Name: dTDP dTDP

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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

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Popular Name: dTTP dTTP

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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

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Popular Name: Topotecan Topotecan

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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

5298929
5298929

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Popular Name: Trichostatin A Trichostatin 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) 2.68 6.23 -20.9 2 5 0 70 302.374 6 ↓
Ref Reference (pH 7) 2.68 6.23 -20.14 2 5 0 70 302.374 6 ↓
Hi High (pH 8-9.5) 2.68 7.44 -64.15 1 5 -1 72 301.366 6 ↓

Analogs

22172658
22172658
1590598
1590598

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Popular Name: 3-(2-Oxo-2,3-dihydro-1H-indol-3-yl)alanine hydrochloride 3-(2-Oxo-2,3-dihydro-1H-indol-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) -2.18 2.18 -38.96 4 5 0 97 220.228 3 ↓
Ref Reference (pH 7) -1.18 0.4 -35.02 5 5 0 104 220.228 3 ↓
Hi High (pH 8-9.5) -1.18 0.08 -49 4 5 -1 102 219.22 3 ↓

Analogs

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Popular Name: Tipranavir Tipranavir

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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

8215517
8215517

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Popular Name: Cocarboxylase Cocarboxylase

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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

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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

Analogs

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Popular Name: [(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphinic [(1R)-2-(6-aminopurin-9-yl)-1-me…

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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

33816099
33816099
33816100
33816100
22066684
22066684

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Popular Name: TenofovirPhosphate TenofovirPhosphate

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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) -1.63 1.47 -128.84 3 12 -2 189 365.179 7 ↓

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Popular Name: Diethylphosphoramidate Diethylphosphoramidate

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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) -0.19 0.47 -43.06 1 4 -1 64 152.11 3 ↓
Hi High (pH 8-9.5) -0.19 1.59 -133.32 0 4 -2 66 151.102 3 ↓
Mid Mid (pH 6-8) -0.19 1.9 -67.53 1 4 -1 68 152.11 3 ↓

Analogs

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Popular Name: ethyl 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) 5.09 11.28 -11.67 0 6 0 71 380.481 14 ↓

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Popular Name: Thiolactomycin Thiolactomycin

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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

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Popular Name: Purpurogallin Purpurogallin

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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 -1.18 -18.01 4 5 0 98 220.18 0 ↓
Ref Reference (pH 7) 0.69 -1.6 -19.3 4 5 0 98 220.18 0 ↓
Mid Mid (pH 6-8) 0.69 -0.74 -54.35 3 5 -1 101 219.172 0 ↓

Analogs

11592545
11592545
11592546
11592546
103270
103270
490793
490793

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Popular Name: Testosterone Testosterone

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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 7.07 -7.05 1 2 0 37 288.431 0 ↓
Ref Reference (pH 7) 3.99 5.16 -4.08 2 2 0 40 288.431 0 ↓

Analogs

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Popular Name: TETRACYCLINE HYDROCHLORIDE TETRACYCLINE 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
Mid Mid (pH 6-8) -0.69 -0.82 -56.84 7 10 0 186 444.44 2 ↓

Analogs

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Popular Name: 3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid 3-[(4-chloroanilino)sulfonyl]thi…

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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

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Popular Name: sphingosine-1-phosphocholine sphingosine-1-phosphocholine

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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

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Popular Name: Delavirdine Delavirdine

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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

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Popular Name: DNC005704 DNC005704

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.52 1.26 -72.12 6 5 1 105 206.291 7 ↓
Hi High (pH 8-9.5) -2.65 0.87 -52.03 5 5 0 106 205.283 6 ↓
Hi High (pH 8-9.5) -2.52 0.93 -52.68 5 5 0 104 205.283 7 ↓

Analogs

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Popular Name: Spectinomycin hydrochloride Spectinomycin 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

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Popular Name: S-Adenosyl-L-methionine S-Adenosyl-L-methionine

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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

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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

Analogs

12402861
12402861

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Popular Name: DNC001210 DNC001210

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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: Tetramethylrosamine chloride Tetramethylrosamine chloride

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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) 1.71 12 -18.58 0 3 1 19 343.45 2 ↓

Analogs

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Popular Name: 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE 4-METHYL-N-{(5E)-5-[(5-METHYL-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) 3.78 5.79 -15.08 1 6 0 93 362.432 3 ↓
Ref Reference (pH 7) 3.78 5.7 -14.92 1 6 0 93 362.432 3 ↓
Hi High (pH 8-9.5) 4.24 3.79 -60.86 0 6 -1 96 361.424 3 ↓

Analogs

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Popular Name: Raltegravir Raltegravir

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And 19 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) -0.81 0.67 -15.35 3 11 0 152 444.423 6 ↓
Hi High (pH 8-9.5) -0.81 1.61 -55.71 2 11 -1 155 443.415 6 ↓
Hi High (pH 8-9.5) -0.74 -3.29 -50.91 2 11 -1 159 443.415 6 ↓

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = pdb
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 'pdb' 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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