| Smiles |
O=C8(C=1(C(=CC2(=C(OCC)C=CC(=C2(C=1))OOC=3(C=4(C(C(OCC)=CC=3)=CC=5(C(=O)C=7(OC=C6(C=7(C(C=5(C=4))(CCC6=O)C))))))))C%10(CCC(C=9(C%10(=C8OC=9)))=O)(C)))
|
| CAS number |
681260-42-4
|
| Polar Surface Area |
131,48
|
| calculated LogS |
-13,964
|
| Molweight |
722,744
|
| calculated LogP |
8,3058
|
| H-Acceptors |
10
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-2,288
|
| DrugScore |
0,0361183
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
-0,0502
|
| Rat Acute Toxicity |
2,5128
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,2241
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
1,2382
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Not ready biodegradable
|
| Carcinogens |
Non-carcinogens
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
681260-42-4
|
