| PUBCHEM ID |
56841121
|
| UNII |
HC3530GGGG
|
| Preferred Term |
DEFOSLIMOD
|
| CAS |
171092-39-0
|
| INCHIKEY |
UUVVKHSZRKZOGM-CUECXTGJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCC[C@@H](CC(N[C@H]([C@@H](COP(O)(O)=O)O[C@@H](CO[C@H]([C@H]([C@@H]1O)NC(C[C@H](CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O)O[C@@H](CO)[C@@H]1OP(O)(O)=O)[C@@H]1O)[C@@H]1O)=O)O
|
| Total Surface Area |
895,74
|
| Relative PSA |
0,30587
|
| TPSA |
366,48
|
| cLogS |
-5,686
|
| MW |
1149,33
|
| cLogP |
2,7144
|
| H-Acceptors |
22
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-40,574
|
| DrugScore |
0,159228426452479
|
| 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 |
-0,684
|
| 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 |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
Low 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 |
1,5255
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5013
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6658
|
| Carcinogenicity (Three-class) |
Non-required
|
