| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 11 | Yes |
Popular Name: methyl2-ethylhexanoate methyl2-ethylhexanoate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 51115-64-1 , 816-19-3
| 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) | 3.37 | 3.32 | -4.2 | 0 | 2 | 0 | 26 | 158.241 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-3-E | Carbonic Anhydrase I (cluster #3 Of 12), Eukaryotic | Eukaryotes | 4380 | 0.68 | Binding ≤ 10μM |
| CAH2-4-E | Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic | Eukaryotes | 2050 | 0.72 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 4380 | 0.68 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 2050 | 0.72 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
