| IPAD-DB ID | D00075 |
| Name | Etoposide |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 9 H 3 2 O 1 3 |
| Molecular Weight | 588.6 g/mol |
| IUPAC Name | (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| InChI | InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 |
| InChIKey | VJJPUSNTGOMMGY-MRVIYFEKSA-N |
| Canonical SMILES | CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O |
| PubChem CID | 36462 |
| DrugBank Accession Number | DB00773 |
| CAS Registry Number | 33419-42-0 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 |
| Effects | |
| Research Models | Molecular docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 588.56 |
| Hac(Computed by SwissADME) | 42 |
| Volume(Computed by ADMETlab 2.0) | 546.063 |
| Density(Computed by ADMETlab 2.0) | 1.077 |
| nRing(Computed by ADMETlab 2.0) | 7 |
| MaxRing(Computed by ADMETlab 2.0) | 7 |
| nHet(Computed by ADMETlab 2.0) | 13 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 37 |
| Flexibility(Computed by ADMETlab 2.0) | 0.135 |
| Stero Centers(Computed by ADMETlab 2.0) | 10 |
| LogS(Computed by ADMETlab 2.0) | -3.909 |
| LogD(Computed by ADMETlab 2.0) | 2.123 |
| logP(Computed by ADMETlab 2.0) | 0.813 |
| TPSA(Computed by SwissADME) | 160.83 |
| Hbond Acceptor(Computed by SwissADME) | 13 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -9.46 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |