| Name |
137592-47-3
|
| PubChem link |
137592-47-3
|
| Smile |
O=C1(NC(=O)C(=C1C=3(C2(=C(C=CC=C2)N(C=3)CCCN4(CCNCC4))))C=6(C5(=C(C=CC=C5)NC=6)))
|
| Download |
kin-137592-47-3.mol2, kin-137592-47-3.pdbqt
|
| TPSA |
82,16
|
| cLogS |
-2,547
|
| MW |
453,544
|
| cLogP |
1,5461
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
6,1451
|
| DrugScore |
0,618135003193058
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB+
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability B |
0,5346
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,6807
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,3633
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,2283
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
