| Smiles |
O=C4(C13(C(=CCC1C(C2(OC(C)(C)C(C2O)C)(OC3))C)C5(CCC6(C(C5(C4)(O))(CC=7(N=C8(CC9(CCC%10(C(C9(CC8(=NC=7(C6)))(C))CC(O)C%12(C%10=CC%13(OC%11(OC(CO)(C)CC%11O)(C(C%12%13(O))C)))(C))))))C))))
|
| CAS number |
116199-49-6
|
| Polar Surface Area |
201,15
|
| calculated LogS |
-7,176
|
| Molweight |
941,211
|
| calculated LogP |
4,0216
|
| H-Acceptors |
13
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-7,1454
|
| DrugScore |
0,0717677
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,999
|
| Rat Acute Toxicity |
2,9225
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4824
|
| 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
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,7995
|
| AMES Toxicity |
Non AMES toxic
|
| 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
|
| Carcinogens |
Non-carcinogens
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
116199-49-6
|
