| Smiles |
S3(SCC1(NC(=O)C(NC(=O)C(N)CCC(=O)O)CSSCC(NC(=O)C(NC(C2(N(C(C(NC1=O)CC(=O)N)=O)CCC2))=O)C)C(=O)NCC(=O)NC(C(NC(C(NC(C(NC(C(NC(C3)C(=O)N)=O)CO)=O)CC4(=CC(O)=CC=C4))=O)CC=5(NC=NC=5))=O)CCCNC(=N)N))
|
| CAS number |
76862-65-2
|
| Polar Surface Area |
722,15
|
| calculated LogS |
-3,46
|
| Molweight |
1437,63
|
| calculated LogP |
-11,325
|
| H-Acceptors |
38
|
| H-Donors |
21
|
| Ro5 violations |
3
|
| Druglikeness |
3,7415
|
| DrugScore |
0,450591
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,6222
|
| Rat Acute Toxicity |
2,781
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,5586
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,3355
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Non-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 |
76862-65-2
|
