| Smiles |
O=C2(OC(C=CCC(O)C(O)C(=C)C1(OC(CC1)C6(OC(C5(OC4(OC(C3(OC2C(=C)CC3O))C(=C)C(C)C4)(C(=C)CC5)))CC=C6)))C7(OCCC(C7C)C)(O))
|
| CAS number |
112923-40-7
|
| Polar Surface Area |
162,6
|
| calculated LogS |
-6,555
|
| Molweight |
768,937
|
| calculated LogP |
3,5612
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-4,0912
|
| DrugScore |
0,0840316
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,8521
|
| Rat Acute Toxicity |
3,7331
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,3806
|
| 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 |
0,9222
|
| 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 |
112923-40-7
|
