 Genomics of Drug Sensitivity in Cancer |
Camptothecin
|
| Synonyms |
7-Ethyl-10-Hydroxy-Camptothecin, SN-38, Irinotecan, Camptothecin-11, Camptosar
|
| Targets |
TOP1
|
| Target pathway |
DNA replication
|
| PubCHEM ID |
104842
|
| Jsmol |
|
| Download molecule |
104842
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
|
| Smiles |
O=C4(N1(C(C2(=NC3(=CC=C(C=C3(C(=C2(C1))CC))O)))=CC5(=C4COC(C5(O)CC)=O)))
|
| Cluster number |
13
|
| calculated LogS |
-2,948
|
| Molecular weight |
392,41
|
| calculated LogP |
1,5976
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
5,3292
|
| DrugScore |
0,825826501391859
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3875
|
| Rat Acute Toxicity |
3,16
|
| Acute Oral Toxicity |
II
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,9048
|
| 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 |
0,4238
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
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 |
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 |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,1034
|
