| Name |
118409-57-7
|
| PubChem link |
118409-57-7
|
| Smile |
OC1(=C(O)C=CC(=C1)C=C(C#N)C#N)
|
| Download |
kin-118409-57-7.mol2, kin-118409-57-7.pdbqt
|
| TPSA |
88,04
|
| cLogS |
-2,352
|
| MW |
186,17
|
| cLogP |
1,1564
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-9,1114
|
| DrugScore |
0,473044391046756
|
| 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 |
1,2791
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| AMES Toxicity |
AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Ready biodegradable
|
| Rat Acute Toxicity |
2,9711
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
1,041
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
0,6913
|
| Acute Oral Toxicity |
II
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
High HBT
|
| Subcellular localization |
Mitochondria
|
