| PUBCHEM ID |
72703475
|
| UNII |
QES72O8Q5W
|
| Preferred Term |
3-(1,4-DIAZABICYCLO(3.2.2)NONAN-4-YL)-6-(FLUORO-18F)DIBENZO(B,D)-THIOPHENE 5,5-DIOXIDE
|
| CAS |
1456878-52-6
|
| INCHIKEY |
JIGWWGDIEUWCOR-LRFGSCOBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=S(c(cc(cc1)N2[C@H](CC3)CCN3CC2)c1-c1ccc2)(c1c2F)=O
|
| Total Surface Area |
243,11
|
| Relative PSA |
0,14676
|
| TPSA |
49
|
| cLogS |
-4,835
|
| MW |
358,436
|
| cLogP |
2,7617
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
4,1356
|
| DrugScore |
0,145026450036489
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,825
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Plasma membrane
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,474
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6782
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5583
|
| Carcinogenicity (Three-class) |
Non-required
|
