| Smiles |
O=C1(OC(C=CC=C(C)C)(C)C%10(C18(C(C7(=CCC9(C(C(OC2(OCC(O)C(C2OC5(OC(C(OC3(OC(C(O)C(C3O)OC4(OCC(O)C(C4O)OC))CO))C(C5OC6(OCC(O)C(C6O)O))O)C))O))CCC9(C7CC8)(C))(C)C)))(CC%10OC(=O)C)C)))
|
| CAS number |
114129-89-4
|
| Polar Surface Area |
376,66
|
| calculated LogS |
-5,3
|
| Molweight |
1229,36
|
| calculated LogP |
-0,1253
|
| H-Acceptors |
26
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-4,7038
|
| DrugScore |
0,1075751
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,035
|
| Rat Acute Toxicity |
3,9925
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,2827
|
| 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 |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,932
|
| 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 |
114129-89-4
|
