| PUBCHEM ID |
91865970
|
| UNII |
8TW510F64S
|
| Preferred Term |
EDIFOLIGIDE SODIUM
|
| CAS |
328538-04-1
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(N1)=O)=CN([C@H](C2)O[C@@H](CO[P@](O)(O[C@@H](C3)[C@@H](CO[P@](O)(O[C@@H](C4)[C@@H](CO[P@](O)(O[C@@H](C5)[C@@H](CO[P@](O)(O[C@@H](C6)[C@@H](CO[P@@](O)(O[C@@H](C7)[C@@H](CO[P@@](O[C@H](C8)[C@H](CO[P@](O)(O[C@H](C9)[C@H](CO[P@](O)(O[C@H](C%10)[C@H](CO[P
|
| Total Surface Area |
2935,2
|
| Relative PSA |
0,6081
|
| TPSA |
2200,8
|
| cLogS |
-29,182
|
| MW |
4521,72
|
| cLogP |
-17,852
|
| H-Acceptors |
125
|
| H-Donors |
33
|
| Ro5 violations |
3
|
| Druglikeness |
-23,676
|
| DrugScore |
2,16000000005221E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0282
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
1,447
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4914
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5844
|
| Carcinogenicity (Three-class) |
Non-required
|
