| Smiles |
O=C3(OC1(C(O)C(OC(C1C)C(O)C2(OC(C(C)C(C2)O)CCCC=CC8(OC7(CC(CC(CC(C(C6(C(C(=CC5(OC4(OC(C3)CC(O)C4)(CC(O)(C)C5)))CO6)C))C)=O)O7)OC)(CC(C8)O)))(O))CC(=C)CC(O)C=CC=C))
|
| CAS number |
158681-42-6
|
| Polar Surface Area |
279,05
|
| calculated LogS |
-8,07
|
| Molweight |
1103,34
|
| calculated LogP |
4,3042
|
| H-Acceptors |
19
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-8,8982
|
| DrugScore |
0,0653514
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,6437
|
| Rat Acute Toxicity |
3,7287
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0315
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
1,0375
|
| 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 |
158681-42-6
|
