| Smiles |
O=C1(OC(C(NC(=O)C(N(C(=O)C(NC(=O)COC)C(C)C)C)CC(C)C)C(=O)NCCC(=O)NC(C(=O)N(C(C(=O)NCCC(=O)NC(C(N(C(C(N(C(C(NCCC(NC(C(N(C1C(CC)C)C)=O)CC(C)C)=O)=O)C)C)=O)C(C)C)C)=O)C(CC)C)CC(C)C)C)CC(C)C)C)
|
| CAS number |
105115-91-1
|
| Polar Surface Area |
369,88
|
| calculated LogS |
-5,243
|
| Molweight |
1404,84
|
| calculated LogP |
1,9032
|
| H-Acceptors |
29
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
7,6507
|
| DrugScore |
0,3520292
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
1,8038
|
| Rat Acute Toxicity |
2,6044
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,1519
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-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 |
0,1889
|
| 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 |
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 |
105115-91-1
|
