| Name |
656247-17-5
|
| PubChem link |
656247-17-5
|
| Smile |
O=C1(NC=5(C=C(C(=O)OC)C=CC=5(C1=C(NC3(=CC=C(N(C(=O)CN2(CCN(C)CC2))C)C=C3))C4(=CC=CC=C4))))
|
| Download |
kin-656247-17-5.mol2, kin-656247-17-5.pdbqt
|
| TPSA |
94,22
|
| cLogS |
-3,552
|
| MW |
539,634
|
| cLogP |
2,461
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
7,9531
|
| DrugScore |
7,81267586187777E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB-
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability B |
0,4314
|
| 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 |
2,6644
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6181
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
0,8705
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
