| PUBCHEM ID |
72941968
|
| UNII |
2AW48LAZ4I
|
| Preferred Term |
IMETELSTAT SODIUM
|
| CAS |
1007380-31-5
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCC(NC[C@@H](CO[P@@](O)(OC[C@H]([C@H](C1)N[P@]([O-])(OC[C@H]([C@H](C2)N[P@]([O-])(OC[C@H]([C@H](C3)N[P@@]([O-])(OC[C@H]([C@H](C4)N[P@@]([O-])(OC[C@H]([C@H](C5)N[P@@]([O-])(OC[C@H]([C@H](C6)N[P@@]([O-])(OC[C@H]([C@H](C7)N[P@]([O-])(OC[C@H]([C@
|
| Total Surface Area |
3109,6
|
| Relative PSA |
0,56996
|
| TPSA |
2207,5
|
| cLogS |
-37,318
|
| MW |
4599,16
|
| cLogP |
-24
|
| H-Acceptors |
121
|
| H-Donors |
33
|
| Ro5 violations |
3
|
| Druglikeness |
-40,312
|
| DrugScore |
0,016199999999998
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0945
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,363
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5727
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6618
|
| Carcinogenicity (Three-class) |
Non-required
|
