 Genomics of Drug Sensitivity in Cancer |
Erlotinib
|
| Synonyms |
Tarceva, RG-1415, CP-358774, OSI-774, Ro-508231, R-1415
|
| Targets |
EGFR
|
| Target pathway |
EGFR signaling
|
| PubCHEM ID |
176870
|
| Jsmol |
|
| Download molecule |
176870
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
|
| Smiles |
O(C=1(C(OCCOC)=CC2(=C(N=CN=C2(C=1))NC3(=CC(C#C)=CC=C3))))CCOC
|
| Cluster number |
134
|
| calculated LogS |
-3,527
|
| Molecular weight |
393,442
|
| calculated LogP |
3,0713
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-5,9718
|
| DrugScore |
0,379340480582395
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0079
|
| Rat Acute Toxicity |
2,3958
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
1,309
|
| 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 |
0,6171
|
| AMES Toxicity |
AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,1592
|
