| Smiles |
O=C2(OC(C(C(OC)CC(OC)C1(OC1)(C(OC)CC3(CC=CC(CC(C(C=C(C=C2)C)O)OC)O3)))C)C(C(O)C(CCC(=O)C(C(OC)C(C=CN(C=O)C)C)C)C)C)
|
| CAS number |
127999-44-4
|
| Polar Surface Area |
172,05
|
| calculated LogS |
-5,545
|
| Molweight |
850,095
|
| calculated LogP |
4,0211
|
| H-Acceptors |
14
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-2,6606
|
| DrugScore |
0,0344528
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
1,1531
|
| Rat Acute Toxicity |
2,8739
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,7165
|
| 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 |
0,7156
|
| 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 |
127999-44-4
|
