| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 14 | Yes |
Popular Name: 7-Ethoxycoumarin 7-Ethoxycoumarin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 31005-02-4 , [31005-02-4]
31005-02-4; 7-Ethoxycoumarin; C11052
| 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 | 2.32 | -12.73 | 0 | 3 | 0 | 39 | 190.198 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 88-91? | Alfa-Aesar |
| Melting_Point | 88-91° | Alfa-Aesar |
| MP | 90 | TCI |
| M.P | 90-92 C | Indofine |
| MP | 90-92o C | Indofine |
| UniProt Database Links | ANGS_PASSA; CP2A8_MESAU; CP2F3_CAPHI; CPXK_SACEN | ChEBI |
| APPEARANCE | Pale cream colored powder | Indofine |
| SOLUBILITY | Soluble in Chloroform | Indofine |
| Notes | Substrate for CYP2B6 | Apollo Scientific Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 8200 | 0.51 | Binding ≤ 10μM |
| CAH13-7-E | Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic | Eukaryotes | 4900 | 0.53 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 8900 | 0.51 | Binding ≤ 10μM |
| CAH15-4-E | Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 1000 | 0.60 | Binding ≤ 10μM |
| CAH5B-4-E | Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic | Eukaryotes | 9000 | 0.50 | Binding ≤ 10μM |
| CAH7-8-E | Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic | Eukaryotes | 7800 | 0.51 | Binding ≤ 10μM |
| CAH9-11-E | Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic | Eukaryotes | 9600 | 0.50 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 1000 | 0.60 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 1000 | 0.60 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 9600 | 0.50 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 9000 | 0.50 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 7800 | 0.51 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 8200 | 0.51 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 4900 | 0.53 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 8900 | 0.51 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.