| Smiles |
O=C2(NC(C(=O)O)C(C(=O)NC(C(=O)NC(C=CC(=CC(C(OC)CC1(=CC=CC=C1))C)C)C(C(NC(CCC(N(C2=CC)C)=O)C(=O)O)=O)C)CCCN=C(N)N)C)
|
| CAS number |
118399-22-7
|
| Polar Surface Area |
284,94
|
| calculated LogS |
-4,637
|
| Molweight |
824,973
|
| calculated LogP |
1,0561
|
| H-Acceptors |
18
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-6,6459
|
| DrugScore |
0,2009995
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
1,5156
|
| Rat Acute Toxicity |
4,11
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,7364
|
| 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 |
0,3841
|
| 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 |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA-
|
| Structure |
118399-22-7
|
