| Name |
125035-83-8
|
| PubChem link |
125035-83-8
|
| Smile |
O=C1(NC(=O)C2(=C1C7(=C5(N(C6(OC(N4(C5(=C2C3(=C4(C=CC=C3)))))CC(C6OC)NC)(C))C8(=C7C=CC=C8)))))
|
| Download |
kin-125035-83-8.mol2, kin-125035-83-8.pdbqt
|
| TPSA |
86,52
|
| cLogS |
-6,898
|
| MW |
480,523
|
| cLogP |
4,61
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
4,8676
|
| DrugScore |
0,35009036878964
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB-
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability B |
0,6513
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-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 |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,566
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4895
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,128
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Nucleus
|
