| Smiles |
OC3(O)(C12(N(C(=NC(C1N=C(N2)N)CO)N)CC3))
|
| CAS number |
58911-04-9
|
| Polar Surface Area |
152,72
|
| calculated LogS |
-0,973
|
| Molweight |
256,265
|
| calculated LogP |
-3,3928
|
| H-Acceptors |
9
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
3,837
|
| DrugScore |
0,6116443
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
2,1613
|
| Rat Acute Toxicity |
3,4237
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,6828
|
| 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 |
Low TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,0368
|
| 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 |
58911-04-9
|
