| Smiles |
O=C1(NC(=NC2(=C1N(C=N2)CC7(O)(C6(OC=5(C4(=C(O)C=3(C(=O)C(O)CC(C=3C(=C4C=C(C=5C8(C6OC7(O8)C(OC)OC))C)OC)OC9(OC(C(OC(=O)C)C(C9)(O)C)C)))))(OC%10(OC(C(O)(C(=O)C)C(C%10)O)C)))))N)
|
| CAS number |
690998-82-4
|
| Polar Surface Area |
359,42
|
| calculated LogS |
-5,532
|
| Molweight |
1027,98
|
| calculated LogP |
-1,6106
|
| H-Acceptors |
26
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
2,7578
|
| DrugScore |
0,127742
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2973
|
| Rat Acute Toxicity |
2,6736
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,0951
|
| 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 |
0,5296
|
| 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 |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
690998-82-4
|
