| PUBCHEM ID |
4708
|
| UNII |
3R996Y9T0I
|
| Preferred Term |
PD-168393
|
| CAS |
194423-15-9
|
| INCHIKEY |
HTUBKQUPEREOGA-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C=CC(Nc(cc12)ccc2ncnc1Nc1cccc(Br)c1)=O
|
| Total Surface Area |
248,98
|
| Relative PSA |
0,23255
|
| TPSA |
66,91
|
| cLogS |
-5,601
|
| MW |
369,221
|
| cLogP |
3,9929
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-10,112
|
| DrugScore |
0,082326254394453
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,2403
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5682
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8665
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5158
|
| Carcinogenicity (Three-class) |
Non-required
|
