| Smiles |
O=C(OCC(C=C(CC%10(OC1(C(OC2(C(O)C3(OC4(C(C=CCC6(C(OC4(CC3(OC2(C1))))CCC7(OC8(CC9(OC(CC(O)CC5(OC(C(CC(=O)O)C)C(C5)C))C(CCC9(OC8(CC7(O6)(C))(C)))O)))))C))(C)))CC%10=C)(C)))C)C)CC(CC(=O)O)C
|
| CAS number |
138458-89-6
|
| Polar Surface Area |
253,89
|
| calculated LogS |
-9,937
|
| Molweight |
1185,49
|
| calculated LogP |
5,5658
|
| H-Acceptors |
19
|
| H-Donors |
5
|
| Ro5 violations |
3
|
| Druglikeness |
-7,1075
|
| DrugScore |
0,0858376
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,335
|
| Rat Acute Toxicity |
3,8011
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4496
|
| 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 |
1,1254
|
| 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 |
138458-89-6
|
