UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Endosulfan alcohol Endosulfan alcohol

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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) 3.28 2.41 -3.92 2 2 0 40 360.879 2 ↓

Analogs

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Popular Name: Endosulfan alcohol Endosulfan alcohol

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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) 3.28 2.21 -3.86 2 2 0 40 360.879 2 ↓

Analogs

3096235
3096235

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Popular Name: Endosulfan alcohol Endosulfan alcohol

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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) 3.28 2.16 -3.86 2 2 0 40 360.879 2 ↓

Analogs

1718502
1718502

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Popular Name: Endosulfan alcohol Endosulfan alcohol

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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) 3.28 2.25 -5.42 2 2 0 40 360.879 2 ↓

Analogs

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Popular Name: Endosulfan lactone Endosulfan lactone

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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) 3.12 8.12 -6.56 0 2 0 26 356.847 0 ↓

Analogs

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Popular Name: Sodium 2-[methyloleoylamino]ethane-1-sulphonate Sodium 2-[methyloleoylamino]etha…

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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) 4.77 10.96 -48.89 0 5 -1 78 402.621 18 ↓

Analogs

5497160
5497160
4706568
4706568

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Popular Name: 1,4-diethyl 2-sulfanylbutanedioate 1,4-diethyl 2-sulfanylbutanedioate

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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) 1.06 5.62 -5.51 0 4 0 53 206.263 7 ↓
Mid Mid (pH 6-8) 1.06 6.16 -45.67 0 4 -1 53 205.255 7 ↓

Analogs

5497160
5497160
4706568
4706568

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Popular Name: 1,4-diethyl 2-sulfanylbutanedioate 1,4-diethyl 2-sulfanylbutanedioate

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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) 1.06 5.64 -5.55 0 4 0 53 206.263 7 ↓
Mid Mid (pH 6-8) 1.06 6.18 -45.96 0 4 -1 53 205.255 7 ↓

Analogs

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Popular Name: Malathion dicarboxylic acid Malathion dicarboxylic 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) 0.64 8.83 -100.87 0 6 -2 99 272.24 7 ↓
Lo Low (pH 4.5-6) 0.64 6.39 -56.27 1 6 -1 96 273.248 7 ↓

Analogs

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Popular Name: Malathion dicarboxylic acid Malathion dicarboxylic 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) 0.64 8.75 -100.28 0 6 -2 99 272.24 7 ↓
Lo Low (pH 4.5-6) 0.64 6.87 -43.15 1 6 -1 96 273.248 7 ↓

Analogs

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Popular Name: 4-Methylbenzyl alcohol 4-Methylbenzyl alcohol

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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: Maleic Acid Maleic Acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q5AJ71-4-F Carbonic Anhydrase (cluster #4 Of 4), Fungal Fungi 8600 0.89 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 8600 0.89 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: CHEBI:19594 CHEBI:19594

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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) -0.38 4.05 -45.32 0 3 -1 57 113.092 2 ↓

Analogs

32192252
32192252
2382751
2382751

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Popular Name: CHEBI:23599; CHEBI:4376 CHEBI:23599; CHEBI:4376

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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 1.87 -41.96 5 6 1 98 156.169 2 ↓
Ref Reference (pH 7) -0.28 1.94 -40.78 5 6 1 98 156.169 2 ↓
Hi High (pH 8-9.5) -0.28 1.45 -17.75 4 6 0 97 155.161 2 ↓

Analogs

39038364
39038364

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Popular Name: Piperitenone Piperitenone

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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 6.23 -6.56 0 1 0 17 150.221 1 ↓
Ref Reference (pH 7) 2.56 6.31 -7.02 0 1 0 17 150.221 0 ↓

Analogs

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Popular Name: Mordant Yellow 3 Mordant Yellow 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) 0.38 5.87 -106.55 1 8 -2 139 370.342 4 ↓

Analogs

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Popular Name: (2E,4E)-4-amino-6-oxo-hepta-2,4-dienedioic (2E,4E)-4-amino-6-oxo-hepta-2,4-…

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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) -1.47 3.31 -109.36 2 6 -2 123 183.119 4 ↓

Analogs

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Popular Name: (2Z,4E)-4-amino-6-oxo-hepta-2,4-dienedioic (2Z,4E)-4-amino-6-oxo-hepta-2,4-…

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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) -1.47 3.46 -97.47 2 6 -2 123 183.119 4 ↓

Analogs

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Popular Name: Nitrobenzene Nitrobenzene

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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

404058
404058

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Popular Name: 2-(4-aminophenyl)propan-2-ol 2-(4-aminophenyl)propan-2-ol

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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) 1.16 1.06 -4.63 3 2 0 46 151.209 1 ↓

Analogs

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Popular Name: N-carboxyglycine disodium N-carboxyglycine disodium

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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) -2.34 -0.19 -101.27 1 5 -2 92 117.06 2 ↓
Lo Low (pH 4.5-6) -2.34 -2.13 -39.36 2 5 -1 89 118.068 2 ↓

Analogs

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Popular Name: Acetamide, thio-, S-oxide; BRN 1901536; Ethanethioamide, S-oxide; LS-10287; NSC 371202; Thioacetamide S-oxide; Thioacetamide sulfoxide; Thioacetamide-S-oxide Acetamide, thio-, S-oxide; BRN 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) -0.04 -1.89 -16.58 2 2 0 43 91.135 0 ↓

Analogs

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Popular Name: 2-Cyclohexen-1-one, 3-hydroxy-5-methyl-2-(1-methylethyl)- (9CI) 2-Cyclohexen-1-one, 3-hydroxy-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) 1.88 5.55 -35.08 0 2 -1 40 167.228 1 ↓
Mid Mid (pH 6-8) 2.05 5.59 -7.23 0 2 0 34 168.236 1 ↓
Mid Mid (pH 6-8) 1.88 3.88 -10.29 1 2 0 37 168.236 1 ↓

Analogs

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Popular Name: 4,4-Dimethyl-3-oxo-pentanal 4,4-Dimethyl-3-oxo-pentanal

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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) 1.27 3.73 -7.8 0 2 0 34 128.171 3 ↓

Analogs

2566074
2566074

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Popular Name: 4-(2-hydroxypropan-2-yl)phenol 4-(2-hydroxypropan-2-yl)phenol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 0.33 -5.39 2 2 0 40 152.193 1 ↓

Analogs

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Popular Name: 2,5-DIHYDROXYPYRIDINE 2,5-DIHYDROXYPYRIDINE

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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) 0.31 -0.73 -37.36 1 3 -1 56 110.092 0 ↓

Analogs

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Popular Name: 3,4-dihydroxyphthalate(2-) 3,4-dihydroxyphthalate(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) 0.27 -3.21 -136.3 2 6 -2 120 196.114 2 ↓

Analogs

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Popular Name: 2-Furoic acid 2-Furoic 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) 0.77 2.23 -50.38 0 3 -1 53 111.076 1 ↓

Analogs

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Popular Name: 2-Nitrophenol 2-Nitrophenol

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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 3.26 -9.41 1 4 0 66 139.11 1 ↓

Analogs

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Popular Name: 3-Nitrophenol 3-Nitrophenol

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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) 1.39 2.34 -8.06 1 4 0 66 139.11 1 ↓
Hi High (pH 8-9.5) 1.39 3.11 -38.41 0 4 -1 69 138.102 1 ↓

Analogs

4362888
4362888
34563177
34563177

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Popular Name: 3-(Methoxycarbonyl)benzoic acid 3-(Methoxycarbonyl)benzoic 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) 2.00 4.77 -52.89 0 4 -1 66 179.151 3 ↓

Analogs

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Popular Name: Isophthalic acid Isophthalic 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) 1.74 5.61 -107.64 0 4 -2 80 164.116 2 ↓

Analogs

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Popular Name: Asulam Asulam

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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 -3.72 -54.02 2 6 -1 105 229.237 3 ↓
Lo Low (pH 4.5-6) -0.44 -3.86 -87.23 3 6 0 106 230.245 3 ↓

Analogs

1542934
1542934

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Popular Name: 4-Hydroxybenzenesulfonic acid 4-Hydroxybenzenesulfonic 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) -1.55 -2.29 -43.22 1 4 -1 77 173.169 1 ↓

Analogs

34926229
34926229

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Popular Name: 4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride 4-(Aminomethyl)-5-(hydroxymethyl…

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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) -0.70 -3.97 -54.87 5 4 1 81 169.204 2 ↓
Lo Low (pH 4.5-6) -0.70 -3.7 -101.29 6 4 2 82 170.212 2 ↓

Analogs

39123718
39123718
39123719
39123719

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Popular Name: 4-Pyridoxic acid 4-Pyridoxic 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) -0.31 0.75 -76.8 2 5 -1 98 182.155 2 ↓
Hi High (pH 8-9.5) -0.31 0.33 -119.92 1 5 -2 96 181.147 2 ↓
Lo Low (pH 4.5-6) -0.31 -0.24 -42.46 3 5 0 95 183.163 2 ↓

Analogs

1514327
1514327
39123718
39123718
39123719
39123719

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Popular Name: 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 2-Methyl-3-hydroxy-5-formylpyrid…

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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) 0.14 -0.02 -44.15 1 5 -1 90 180.139 2 ↓

Analogs

39123712
39123712
39123714
39123714
39123715
39123715
39123716
39123716
39123717
39123717

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Popular Name: 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 3-Hydroxy-2-methylpyridine-4,5-d…

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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) -0.08 4.23 -157.72 1 6 -2 117 195.13 2 ↓
Lo Low (pH 4.5-6) -0.08 2.33 -88.5 2 6 -1 115 196.138 2 ↓

Analogs

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Popular Name: 5-Hydroxy-6-methylnicotinic acid 5-Hydroxy-6-methylnicotinic 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) 0.42 2.3 -57.43 1 4 -1 77 152.129 1 ↓
Hi High (pH 8-9.5) 0.42 1.89 -103.31 0 4 -2 76 151.121 1 ↓
Lo Low (pH 4.5-6) 0.42 1.54 -41.33 2 4 0 74 153.137 1 ↓

Analogs

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Popular Name: 4-Amino-5-aminomethyl-2-methylpyrimidine 4-Amino-5-aminomethyl-2-methylpy…

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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 -4.92 -49.12 5 4 1 79 139.182 1 ↓
Lo Low (pH 4.5-6) -1.13 -4.81 -103.56 6 4 2 80 140.19 1 ↓
Lo Low (pH 4.5-6) -1.13 -4.8 -103.47 6 4 2 80 140.19 1 ↓

Analogs

1571072
1571072
1610399
1610399
1693301
1693301
2008675
2008675
3163906
3163906

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Popular Name: 2,4-Dinitrotoluene 2,4-Dinitrotoluene

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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) 2.23 6.55 -9.36 0 6 0 92 182.135 2 ↓

Analogs

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Popular Name: 4-methyl-5-nitrocatechol 4-methyl-5-nitrocatechol

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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) 1.31 0.88 -8.96 2 5 0 86 169.136 1 ↓

Analogs

39234607
39234607

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Popular Name: 4-Methyl-3-nitroaniline 4-Methyl-3-nitroaniline

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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) 1.35 3.71 -7.44 2 4 0 72 152.153 1 ↓

Analogs

5160934
5160934

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Popular Name: N-Acetylanthranilic acid N-Acetylanthranilic 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) 1.20 3.38 -47.79 1 4 -1 69 178.167 2 ↓

Analogs

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Popular Name: Morpholine Morpholine

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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 0.04 -37.69 2 2 1 26 88.13 0 ↓

Analogs

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Popular Name: (2-Amino-ethoxy)-acetic acid (2-Amino-ethoxy)-acetic 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) -1.65 0.25 -58.52 3 4 0 77 119.12 4 ↓

Analogs

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Popular Name: Diglycolic acid Diglycolic 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) -1.21 -0.03 -106.41 0 5 -2 89 132.071 4 ↓

Analogs

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Popular Name: 3-Nitro-D-tyrosine 3-Nitro-D-tyrosine

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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 2.81 -38.77 4 7 0 134 226.188 4 ↓

Analogs

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Popular Name: 3-Nitro-L-tyrosine 3-Nitro-L-tyrosine

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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 2.78 -47.13 4 7 0 134 226.188 4 ↓

Analogs

39320727
39320727
39320729
39320729
39366369
39366369
34566642
34566642

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Popular Name: 4-HYDROXY-3-NITROPHENYLACETIC ACID 4-HYDROXY-3-NITROPHENYLACETIC 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) 1.03 4.59 -45.68 1 6 -1 106 196.138 3 ↓
Hi High (pH 8-9.5) 2.75 8.32 -7.74 0 2 0 22 219.259 3 ↓

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page.format = targets
page.num = 1
catalog.name = umbbd
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 'umbbd' 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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