| PUBCHEM ID |
76967601
|
| UNII |
7NK52Z8I1B
|
| Preferred Term |
1-DIMETHYLAMINOPROPAN-2-YL-STILBENE, (S)-(E)-
|
| CAS |
|
| INCHIKEY |
DXPIDNMXZDVKHC-NISQSXRWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CN(C)C)/C(/c1ccccc1)=C\c1ccccc1
|
| Total Surface Area |
231,07
|
| Relative PSA |
0,015363
|
| TPSA |
3,24
|
| cLogS |
-3,034
|
| MW |
265,399
|
| cLogP |
4,0532
|
| H-Acceptors |
1
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
4,5385
|
| DrugScore |
0,374614759901657
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
2,0047
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
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 |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,2991
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9187
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,7086
|
| Carcinogenicity (Three-class) |
Non-required
|
