| IPAD-DB ID | C00566 |
| Name | Bexarotene |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 4 H 2 8 O 2 |
| Molecular Weight | 348.5 g/mol |
| IUPAC Name | 4-[1-(3, 5, 5, 8, 8-pentamethyl-6, 7-dihydronaphthalen-2-yl)ethenyl]benzoic acid |
| InChI | InChI=1S/C24H28O2/c1-15-13-20-21(24(5, 6)12-11-23(20, 3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10, 13-14H, 2, 11-12H2, 1, 3-6H3, (H, 25, 26) |
| InChIKey | NAVMQTYZDKMPEU-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C |
| PubChem CID | 82146 |
| DrugBank Accession Number | DB00307 |
| CAS Registry Number | 153559-49-0 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 348.48 |
| Hac(Computed by SwissADME) | 26 |
| Volume(Computed by ADMETlab 2.0) | 394.48 |
| Density(Computed by ADMETlab 2.0) | 0.883 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 3 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 19 |
| Flexibility(Computed by ADMETlab 2.0) | 0.158 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.425 |
| LogD(Computed by ADMETlab 2.0) | 4.74 |
| logP(Computed by ADMETlab 2.0) | 6.85 |
| TPSA(Computed by SwissADME) | 37.3 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -3.03 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.85 |