| Smiles |
O%12(C1(=C%11(C(=C2(CCC3(C(C2(=C1))(CC=4(N=C5(CC6(CCC7(C(C6(CC5(=NC=4(C3)))(C))CC(O)C9(C7=CC%10(OC8(OC(CO)(C)CC8O)(C(C9%10(O))C)))(C))))))C)))C(O)CC%11C(C%12%13(OC(C)(C)C(C%13O)C))C)))
|
| CAS number |
121071-11-2
|
| Polar Surface Area |
184,08
|
| calculated LogS |
-8,196
|
| Molweight |
909,17
|
| calculated LogP |
5,5387
|
| H-Acceptors |
12
|
| H-Donors |
6
|
| Ro5 violations |
4
|
| Druglikeness |
-8,0189
|
| DrugScore |
0,053744
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,894
|
| Rat Acute Toxicity |
2,9215
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,5148
|
| 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 |
0,9019
|
| 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 |
121071-11-2
|
