| Smiles |
ClC=CC#CCCC#CC=CC=CCC(N)CC=CC=CC%17(OC1(C(OC2(CC3(OC4(CCC(OC4(C(CC3(OC2(C1)))O))C%16(OC%15(C(OC(C%14(OC%13(C(OC(C%12(OC%11(C(OC(C%10(OC9(C(O)C(O)C(C5(OC(C(O)C(C5O)O)CC(O)C(OC6(OC(CO)C(C6O)O))C(OC7(OCC(O)C(C7O)O))CC(O)C(O)C(OC8(OC(C(O)CO)C(C8O)O))C(O)C(O)C
|
| CAS number |
168180-17-4
|
| Polar Surface Area |
696,14
|
| calculated LogS |
-17,799
|
| Molweight |
2264,72
|
| calculated LogP |
-5,3065
|
| H-Acceptors |
45
|
| H-Donors |
25
|
| Ro5 violations |
3
|
| Druglikeness |
-11,98
|
| DrugScore |
0,0161999
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,244
|
| Rat Acute Toxicity |
2,8818
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,5406
|
| 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 |
0,6723
|
| 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 |
168180-17-4
|
