 Genomics of Drug Sensitivity in Cancer |
Paclitaxel
|
| Synonyms |
BMS-181339-01, Taxol, Onxol, Paxene, Praxel, Abraxane
|
| Targets |
Microtubule stabiliser
|
| Target pathway |
Mitosis
|
| PubCHEM ID |
36314
|
| Jsmol |
|
| Download molecule |
36314
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24
|
| Smiles |
O=C4(C2(C(C1(OC(=O)C)(C(OC1)CC2O))C(OC(=O)C3(=CC=CC=C3))C5(O)(CC(C(=C(C4OC(=O)C)C5(C)(C))C)OC(=O)C(O)C(NC(=O)C6(=CC=CC=C6))C7(=CC=CC=C7)))(C))
|
| Cluster number |
138
|
| calculated LogS |
-6,289
|
| Molecular weight |
853,915
|
| calculated LogP |
3,188
|
| H-Acceptors |
15
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
0,82049
|
| DrugScore |
0,242843031569427
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,6419
|
| Rat Acute Toxicity |
2,4391
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4145
|
| 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 |
0,6557
|
| 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 |
-3,8728
|
