| Smiles |
O=C(O)CC(C%10(OC(CC(O)CC9(OC1(C(OC2(CC3(OC4(CC=CC(C)C5(C(OC4(CCC3(OC2(C1))))CC6(OC7(CC8(OC(CC(=CC(CO)C)C)C(CC8(OC7(C(C6(O5)(C))O)))=C)(C))))))(C))(C))CCC9O)))CC%10C))C
|
| CAS number |
138434-64-7
|
| Polar Surface Area |
210,52
|
| calculated LogS |
-9,082
|
| Molweight |
1057,36
|
| calculated LogP |
4,776
|
| H-Acceptors |
16
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-9,1881
|
| DrugScore |
0,098982
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,6651
|
| Rat Acute Toxicity |
3,4542
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,6311
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
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 |
0,9545
|
| 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 |
138434-64-7
|
