| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 25th, 2009 | 16 | No |
| 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) | 4.39 | 9.25 | -5.09 | 0 | 1 | 0 | 17 | 256.333 | 10 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.16e-03 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-5-E | Carboxylesterase (cluster #5 Of 7), Eukaryotic | Eukaryotes | 6 | 0.72 | Binding ≤ 10μM |
| EST2-2-E | Carboxylesterase 2 (cluster #2 Of 5), Eukaryotic | Eukaryotes | 9 | 0.70 | Binding ≤ 10μM |
| FAAH1-4-E | Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic | Eukaryotes | 300 | 0.57 | Binding ≤ 10μM |
| Q9GPG0-1-E | Juvenile Hormone Esterase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 22 | 0.67 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 13 | 0.69 | Binding ≤ 1μM |
| FAAH1_HUMAN | O00519 | Anandamide Amidohydrolase, Human | 230 | 0.58 | Binding ≤ 1μM |
| EST1_PIG | Q29550 | Carboxylesterase, Pig | 2.4 | 0.75 | Binding ≤ 1μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 5.8 | 0.72 | Binding ≤ 1μM |
| Q9GPG0_MANSE | Q9GPG0 | Juvenile Hormone Esterase, Manse | 22 | 0.67 | Binding ≤ 1μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 13 | 0.69 | Binding ≤ 10μM |
| FAAH1_HUMAN | O00519 | Anandamide Amidohydrolase, Human | 230 | 0.58 | Binding ≤ 10μM |
| EST1_PIG | Q29550 | Carboxylesterase, Pig | 2.4 | 0.75 | Binding ≤ 10μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 5.8 | 0.72 | Binding ≤ 10μM |
| Q9GPG0_MANSE | Q9GPG0 | Juvenile Hormone Esterase, Manse | 22 | 0.67 | Binding ≤ 10μM |
