UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-Chloro-5-(trifluoromethyl)benzylamine 2-Chloro-5-(trifluoromethyl)benz…

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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) 2.62 0.31 -43.16 3 1 1 27 210.606 2 ↓

Analogs

34334624
34334624

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Popular Name: 2-Aminoterephthalic acid 2-Aminoterephthalic 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) 1.35 1.83 -97.11 2 5 -2 106 179.131 2 ↓
Hi High (pH 8-9.5) 1.50 7.8 -23.51 2 9 0 104 505.497 7 ↓

Analogs

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Popular Name: 2-AMINO-1-BUTANOL 2-AMINO-1-BUTANOL

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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) -0.58 -2.3 -35.78 4 2 1 48 90.146 2 ↓

Analogs

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Popular Name: (S)-(+)-2-Amino-1-butanol (S)-(+)-2-Amino-1-butanol

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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) -0.58 -2.29 -35.79 4 2 1 48 90.146 2 ↓

Analogs

4921471
4921471

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Popular Name: 2,2-Dimethylsuccinic acid 2,2-Dimethylsuccinic 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) 0.23 2.63 -100.79 0 4 -2 80 144.126 3 ↓

Analogs

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Popular Name: Tribromoacetic acid Tribromoacetic 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) 1.80 -1.96 -33.76 0 2 -1 40 295.732 1 ↓

Analogs

5162919
5162919
6118850
6118850
34325150
34325150
39119818
39119818

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Popular Name: acridin-9-amine acridin-9-amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 2140 0.53 Functional ≤ 10μM
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2600 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 2140 0.53 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2600 0.52 Functional ≤ 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
Ref Reference (pH 7) 3.18 5.36 -24.61 3 2 1 40 195.245 0 ↓

Analogs

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Popular Name: 2-(2,4-Dichlorophenoxy)propionic acid 2-(2,4-Dichlorophenoxy)propionic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TS1R2-1-E Taste Receptor Type 1 Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.53 Functional ≤ 10μM
TS1R3-1-E Taste Receptor Type 1 Member 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TS1R2_HUMAN Q8TE23 Taste Receptor Type 1 Member 2, Human 5300 0.53 Functional ≤ 10μM
TS1R3_HUMAN Q7RTX0 Taste Receptor Type 1 Member 3, Human 5300 0.53 Functional ≤ 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
Ref Reference (pH 7) 2.89 6.98 -44.03 0 3 -1 49 234.058 3 ↓
Hi High (pH 8-9.5) 1.74 7.77 -26.89 1 8 0 92 360.366 5 ↓

Analogs

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Popular Name: 2-(2,4-Dichlorophenoxy)propionic acid 2-(2,4-Dichlorophenoxy)propionic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TS1R2-1-E Taste Receptor Type 1 Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.53 Functional ≤ 10μM
TS1R3-1-E Taste Receptor Type 1 Member 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TS1R2_HUMAN Q8TE23 Taste Receptor Type 1 Member 2, Human 5300 0.53 Functional ≤ 10μM
TS1R3_HUMAN Q7RTX0 Taste Receptor Type 1 Member 3, Human 5300 0.53 Functional ≤ 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
Ref Reference (pH 7) 2.89 0.93 -45.16 0 3 -1 49 234.058 3 ↓
Hi High (pH 8-9.5) 1.74 7.66 -16.3 1 8 0 92 360.366 5 ↓

Analogs

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Popular Name: Aminodiphenylmethane Aminodiphenylmethane

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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 -0.91 -44.93 3 1 1 27 184.262 2 ↓

Analogs

34404838
34404838

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Popular Name: 4-Amino-5-chloro-2-methoxybenzoic acid 4-Amino-5-chloro-2-methoxybenzoi…

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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 3.6 -53.93 2 4 -1 75 200.601 2 ↓

Analogs

43391582
43391582
43391584
43391584

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Popular Name: 2-(4-Chlorophenyl)-2-hydroxyacetic acid 2-(4-Chlorophenyl)-2-hydroxyacet…

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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) 1.05 3.15 -42.66 1 3 -1 60 185.586 2 ↓

Analogs

43391582
43391582
43391584
43391584

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Popular Name: 2-(4-Chlorophenyl)-2-hydroxyacetic acid 2-(4-Chlorophenyl)-2-hydroxyacet…

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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) 1.05 3.13 -42.76 1 3 -1 60 185.586 2 ↓

Analogs

15443443
15443443

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Popular Name: 4-Methyl-3-(trifluoromethyl)benzoic acid 4-Methyl-3-(trifluoromethyl)benz…

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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 3.07 -47.05 0 2 -1 40 203.139 2 ↓

Analogs

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Popular Name: 1-Dimethylamino-2-propanol 1-Dimethylamino-2-propanol

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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 1.02 -29.91 2 2 1 25 104.173 2 ↓
Hi High (pH 8-9.5) 1.96 5.99 -47.34 6 7 1 112 389.483 4 ↓

Analogs

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Popular Name: 1-Dimethylamino-2-propanol 1-Dimethylamino-2-propanol

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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 1.01 -30.11 2 2 1 25 104.173 2 ↓

Analogs

4787000
4787000
39133587
39133587

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Popular Name: 2-Amino-3-methylbenzoic acid 2-Amino-3-methylbenzoic 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) 1.87 2.96 -50.09 2 3 -1 66 150.157 1 ↓

Analogs

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Popular Name: 2-Bromohexanoic acid 2-Bromohexanoic 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) 2.23 0.37 -41.28 0 2 -1 40 194.048 4 ↓

Analogs

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Popular Name: 2-Bromohexanoic acid 2-Bromohexanoic 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) 2.23 0.37 -41.28 0 2 -1 40 194.048 4 ↓

Analogs

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Popular Name: L-METHIONINOL L-METHIONINOL

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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 -1.06 -40.55 4 2 1 48 136.24 4 ↓

Analogs

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Popular Name: Ethoxyacetic acid Ethoxyacetic 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) -0.08 2.78 -44.92 0 3 -1 49 103.097 3 ↓

Analogs

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Popular Name: 2-Chloro-4,5-difluorobenzoic acid 2-Chloro-4,5-difluorobenzoic 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) 2.37 2.07 -39.75 0 2 -1 40 191.54 1 ↓

Analogs

2040884
2040884

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Popular Name: Galactaric acid Galactaric 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) -3.34 -8.52 -100.42 4 8 -2 161 208.122 5 ↓

Analogs

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Popular Name: 2,5-Dimethylthiophenol 2,5-Dimethylthiophenol

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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) 2.99 0.11 -45.16 0 0 -1 0 137.227 0 ↓

Analogs

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Popular Name: Naphazoline hydrochloride Naphazoline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
ADA2B-4-E Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 122 0.60 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 410 0.56 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 10000 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 12 0.69 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 0.1 0.88 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 4.8 0.73 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 4.8 0.73 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.1 0.88 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 4.8 0.73 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 0.1 0.88 Binding ≤ 1μM
NISCH_HUMAN Q9Y2I1 Nischarin, Human 121.6 0.61 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 12 0.69 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 4.8 0.73 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 0.1 0.88 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 4.8 0.73 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.1 0.88 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 4.8 0.73 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 0.1 0.88 Binding ≤ 10μM
NISCH_HUMAN Q9Y2I1 Nischarin, Human 121.6 0.61 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.44 Functional ≤ 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
Ref Reference (pH 7) 2.85 6.52 -32.58 2 2 1 26 211.288 2 ↓

Analogs

37025330
37025330
37025332
37025332

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Popular Name: Ethyl piperidine-3-carboxylate Ethyl piperidine-3-carboxylate

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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 4 -44.4 2 3 1 43 158.221 3 ↓

Analogs

37025330
37025330
37025332
37025332

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Popular Name: Ethyl piperidine-3-carboxylate Ethyl piperidine-3-carboxylate

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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 4 -44.4 2 3 1 43 158.221 3 ↓

Analogs

39712995
39712995
44249925
44249925

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Popular Name: 3-(Trifluoromethyl)benzylamine 3-(Trifluoromethyl)benzylamine

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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 3.53 -48.29 3 1 1 28 176.161 2 ↓

Analogs

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Popular Name: Piperazin-2-one Piperazin-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) -0.78 -1.54 -48.36 3 3 1 46 101.129 0 ↓

Analogs

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Popular Name: 3-Chloro-2,4-difluorobenzoic acid 3-Chloro-2,4-difluorobenzoic 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) 2.37 1.99 -43.93 0 2 -1 40 191.54 1 ↓

Analogs

44250040
44250040

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Popular Name: 4-Fluoro-3-methylbenzoic acid 4-Fluoro-3-methylbenzoic 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) 2.39 1.8 -45.02 0 2 -1 40 153.132 1 ↓

Analogs

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Popular Name: 2-Chloro-3,6-difluorobenzoic acid 2-Chloro-3,6-difluorobenzoic 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) 2.37 1.94 -51.33 0 2 -1 40 191.54 1 ↓

Analogs

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Popular Name: 3-Methoxypropylamine 3-Methoxypropylamine

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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) -0.63 -0.64 -41.76 3 2 1 37 90.146 3 ↓

Analogs

4967253
4967253
34432059
34432059
34581135
34581135
34627778
34627778
41677443
41677443

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Popular Name: 2-(1-Piperazinyl)pyrimidine 2-(1-Piperazinyl)pyrimidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 1410 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1410 0.68 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
Ref Reference (pH 7) 0.05 4.73 -42.43 2 4 1 46 165.22 1 ↓
Hi High (pH 8-9.5) 0.05 3.44 -6.37 1 4 0 41 164.212 1 ↓

Analogs

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Popular Name: 4-Chloro-3-(trifluoromethyl)benzylamine 4-Chloro-3-(trifluoromethyl)benz…

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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) 2.62 0.1 -53.59 3 1 1 27 210.606 2 ↓

Analogs

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Popular Name: PDT-sulfonate disodium salt PDT-sulfonate disodium salt

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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 -13.15 -102.94 0 10 -2 165 468.472 5 ↓

Analogs

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Popular Name: 4-Amino-2,2,6,6-tetramethylpiperidine 4-Amino-2,2,6,6-tetramethylpiper…

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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 1.88 -99.27 5 2 2 44 158.289 0 ↓

Analogs

34337310
34337310
34669603
34669603

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Popular Name: 4-Chloro-3-sulfamoylbenzoic acid 4-Chloro-3-sulfamoylbenzoic 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) 1.15 0.58 -48.36 2 5 -1 100 234.64 2 ↓

Analogs

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Popular Name: 3,4-Dihydroxybenzoic acid 3,4-Dihydroxybenzoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 1080 0.76 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4090 0.69 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 470 0.81 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 4720 0.68 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4450 0.68 Binding ≤ 10μM
Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 3210 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 470 0.81 Binding ≤ 1μM
Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 3210 0.70 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1080 0.76 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 470 0.81 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 4450 0.68 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4720 0.68 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4090 0.69 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
Ref Reference (pH 7) 0.88 0.14 -48.46 2 4 -1 81 153.113 1 ↓

Analogs

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Popular Name: azepane azepane

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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 3.09 -35.55 2 1 1 17 100.185 0 ↓

Analogs

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Popular Name: 6-Ethoxy-6-oxohexanoic acid 6-Ethoxy-6-oxohexanoic 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) 1.04 5.21 -47.2 0 4 -1 66 173.188 7 ↓

Analogs

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Popular Name: 2-(Trifluoromethyl)phenylacetic acid 2-(Trifluoromethyl)phenylacetic …

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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) 2.21 2.83 -49.4 0 2 -1 40 203.139 3 ↓

Analogs

1720764
1720764

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Popular Name: N,N-Dimethylethylamine N,N-Dimethylethylamine

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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) 0.72 3.5 -29.67 1 1 1 4 74.147 1 ↓

Analogs

36731729
36731729
41676437
41676437

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Popular Name: 4-Pyrrolidinopyridine 4-Pyrrolidinopyridine

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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) 1.15 3.52 -31.23 1 2 1 17 149.217 1 ↓

Analogs

44199411
44199411

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Popular Name: 5-Chloro-2-hydroxybenzoic acid 5-Chloro-2-hydroxybenzoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 4160 0.68 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 720 0.78 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 720 0.78 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 4070 0.69 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1270 0.75 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
Ref Reference (pH 7) 2.52 -0.8 -49.51 1 3 -1 60 171.559 1 ↓

Analogs

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Popular Name: Furfurylamine Furfurylamine

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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 0.66 -42.77 3 2 1 41 98.125 1 ↓

Analogs

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Popular Name: 5-Aminosalicylic acid 5-Aminosalicylic 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) 0.92 0.97 -52.2 3 4 -1 86 152.129 1 ↓

Analogs

34521047
34521047
38417237
38417237
42875965
42875965
44198466
44198466

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Popular Name: 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid 2,2-Difluoro-1,3-benzodioxole-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) 2.42 1.19 -51.74 0 4 -1 59 201.104 1 ↓

Analogs

39126151
39126151

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Popular Name: 4-Acetamidothiophenol 4-Acetamidothiophenol

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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 4.02 -51.05 1 2 -1 29 166.225 1 ↓

Analogs

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Popular Name: 3,4,5-Trifluorocinnamic acid 3,4,5-Trifluorocinnamic 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) 2.26 3.3 -43.53 0 2 -1 40 201.123 2 ↓

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