| IPAD-DB ID | D01385 |
| Name | Everolimus |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 5 3 H 8 3 N O 1 4 |
| Molecular Weight | 958.2 g/mol |
| IUPAC Name | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone |
| InChI | InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1 |
| InChIKey | HKVAMNSJSFKALM-GKUWKFKPSA-N |
| Canonical SMILES | CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC |
| PubChem CID | 6442177 |
| DrugBank Accession Number | DB01590 |
| CAS Registry Number | 159351-69-6 |
| 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) | 958.22 |
| Hac(Computed by SwissADME) | 68 |
| Volume(Computed by ADMETlab 2.0) | 1001.35 |
| Density(Computed by ADMETlab 2.0) | 0.956 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 4 |
| nHet(Computed by ADMETlab 2.0) | 15 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 49 |
| Flexibility(Computed by ADMETlab 2.0) | 0.184 |
| Stero Centers(Computed by ADMETlab 2.0) | 15 |
| LogS(Computed by ADMETlab 2.0) | -4.774 |
| LogD(Computed by ADMETlab 2.0) | 3.184 |
| logP(Computed by ADMETlab 2.0) | 4.003 |
| TPSA(Computed by SwissADME) | 204.66 |
| Hbond Acceptor(Computed by SwissADME) | 14 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 9 |
| 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) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -7.98 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 4 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |