 Genomics of Drug Sensitivity in Cancer |
Epothilone B
|
| Synonyms |
Patupilone, EpoB, EPO906, GNF-PF-193
|
| Targets |
Microtubule stabiliser
|
| Target pathway |
Mitosis
|
| PubCHEM ID |
448013
|
| Jsmol |
|
| Download molecule |
448013
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
|
| Smiles |
S1(C(=NC(=C1)C=C(C2(OC(=O)CC(O)C(C(=O)C(C(O)C(CCCC3(C(C2)O3)(C))C)C)(C)C))C)C)
|
| Cluster number |
129
|
| calculated LogS |
-4,686
|
| Molecular weight |
507,69
|
| calculated LogP |
4,4793
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-1,208
|
| DrugScore |
0,291547166783737
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1131
|
| Rat Acute Toxicity |
2,7983
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,872
|
| 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 |
0,6574
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
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 |
Nucleus
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,4242
|
