| Smiles |
O=C6(C5(=C(O)C1(=C(C(C(=O)OC)C(O)(C)CC1OC4(OC(C(OC3(OC(C(OC2(OC(C(=O)CC2)C))C(C3)O)C))C(C4)N(C)C)C))C=C5C(=O)C=7(C6=C(O)C=CC=7))))
|
| CAS number |
78173-92-9
|
| Polar Surface Area |
217,05
|
| calculated LogS |
-6,261
|
| Molweight |
797,848
|
| calculated LogP |
3,0904
|
| H-Acceptors |
16
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
4,9306
|
| DrugScore |
0,1753479
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9809
|
| Rat Acute Toxicity |
3,321
|
| Acute Oral Toxicity |
II
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,7018
|
| 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 |
0,8093
|
| AMES Toxicity |
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 |
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 |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA-
|
| Structure |
78173-92-9
|
