| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 16 | Yes |
Popular Name: 3-Phenoxybenzoic acid 3-Phenoxybenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 3739-38-6 , [3739-38-6]
| 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) | 3.58 | 1.45 | -51.31 | 0 | 3 | -1 | 49 | 213.212 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 146-149? | Alfa-Aesar |
| Melting_Point | 146-149° | Alfa-Aesar |
| MP | 147 | TCI |
| M.P | 147-149 °C | Indofine |
| MP | 149 - 150 | Enamine Building Blocks |
| MP | 149...150 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | APIChem |
| PUBCHEM_PATENT_ID | EP0822545A2; EP0822545A3; EP0826717A1; EP0915109A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C3-1-E | Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 680 | 0.54 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C3_HUMAN | P42330 | Aldo-keto-reductase Family 1 Member C3, Human | 680 | 0.54 | Binding ≤ 1μM |
| AK1C3_HUMAN | P42330 | Aldo-keto-reductase Family 1 Member C3, Human | 680 | 0.54 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Retinoid metabolism and transport | |
| Synthesis of bile acids and bile salts via 24-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
