 Genomics of Drug Sensitivity in Cancer |
Bexarotene
|
| Synonyms |
LG-100069, Targretin, Targret, Targrexin, Targretyn, Bexarotenum
|
| Targets |
Retinioic X receptor (RXR) agonist
|
| Target pathway |
Other
|
| PubCHEM ID |
82146
|
| Jsmol |
|
| Download molecule |
82146
|
| PUBCHEM IUPAC 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)
|
| Smiles |
O=C(O)C3(=CC=C(C(C1(=C(C=C2(C(CCC(C2(=C1))(C)C)(C)C))C))=C)C=C3)
|
| Cluster number |
142
|
| calculated LogS |
-6,389
|
| Molecular weight |
348,484
|
| calculated LogP |
4,799
|
| H-Acceptors |
2
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-7,4049
|
| DrugScore |
0,129798253489759
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
-0,5577
|
| Rat Acute Toxicity |
2,2119
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
2,0153
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
1,7277
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Not ready biodegradable
|
| Carcinogenicity (Three-class) |
Non-carcinogens
|
| Carcinogens |
Non-required
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-4,3607
|
