| PUBCHEM ID |
86278359
|
| UNII |
AIS8N3O50B
|
| Preferred Term |
SELTOREXANT
|
| CAS |
1452539-75-1
|
| INCHIKEY |
SQOCEMCKYDVLMM-IYBDPMFKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1nc(N2C[C@H](CN(C3)C(c(c(-n4nccn4)ccc4)c4F)=O)[C@H]3C2)nc(C)c1
|
| Total Surface Area |
299,28
|
| Relative PSA |
0,23687
|
| TPSA |
80,04
|
| cLogS |
-2,921
|
| MW |
407,452
|
| cLogP |
2,1237
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
5,0732
|
| DrugScore |
0,802853400504803
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,342
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4163
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7071
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6622
|
| Carcinogenicity (Three-class) |
Non-required
|
