| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 33 | Yes |
Popular Name: Ethyl 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate monoperchlorate Ethyl 2-[6-(ethylamino)-3-(ethyl…
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CAS Numbers: 13161-28-9 , 54854-14-7 , 989-38-8 , [989-38-8]
| 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) | 7.11 | 0.77 | -14.76 | 1 | 5 | 0 | 63 | 442.559 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.14e-04 g/l | DrugBank-experimental |
| Melting_Point | >240? | Alfa-Aesar |
| Melting_Point | >240° | Alfa-Aesar |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDTK-1-B | Multidrug Resistance Protein MdtK (cluster #1 Of 1), Bacterial | Bacteria | 3000 | 0.23 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDTK_ECOLI | P37340 | Multidrug Resistance Protein MdtK, Ecoli | 3000 | 0.23 | Binding ≤ 10μM |
