 Genomics of Drug Sensitivity in Cancer |
Docetaxel
|
| Synonyms |
RP-56976, Taxotere
|
| Targets |
Microtubule stabiliser
|
| Target pathway |
Mitosis
|
| PubCHEM ID |
148124
|
| Jsmol |
|
| Download molecule |
148124
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,
|
| Smiles |
O=C4(C2(C(C1(OC(=O)C)(C(OC1)CC2O))C(OC(=O)C3(=CC=CC=C3))C5(O)(CC(C(=C(C4O)C5(C)(C))C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)C6(=CC=CC=C6)))(C))
|
| Cluster number |
138
|
| calculated LogS |
-5,811
|
| Molecular weight |
807,887
|
| calculated LogP |
2,609
|
| H-Acceptors |
15
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-55,654
|
| DrugScore |
0,160403918262348
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,6051
|
| Rat Acute Toxicity |
2,5741
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4782
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
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 |
0,6941
|
| 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 |
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 |
-3,8374
|
