| Smiles |
O=C9(OC1(C(OC2(CC3(OC4(CC3(OC2(C1C)))(OC5(C(CC8(OC5(C4))(OC6(C(OC7(CC(OC7(C6))C(O)CO))C(C8)C)))C)))))CC%16(OC(CCC%15(OC(CCC%12%14(OC%11(C%10(OC(C9)CCC%10OC%13(C%11OC(C%12)C%13O%14)))))CC%15=C))CC(C%16=C)C)))
|
| CAS number |
101383-39-5
|
| Polar Surface Area |
205,21
|
| calculated LogS |
-10,202
|
| Molweight |
1123,33
|
| calculated LogP |
2,2368
|
| H-Acceptors |
19
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-5,1086
|
| DrugScore |
0,1227569
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,8506
|
| Rat Acute Toxicity |
3,1624
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,1387
|
| 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 |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,7601
|
| 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 |
101383-39-5
|
