| PUBCHEM ID |
121494115
|
| UNII |
9ER39U6GCI
|
| Preferred Term |
MIRAVIRSEN SODIUM
|
| CAS |
1021428-46-5
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(N)=N1)=CN(C(C2OC3)OC3(COP(O)(OC(C3OC4)C4(COP(O)(OC(C4)C(COP(O)(OC(C5OC6)C6(COP(O)(OC(C6)C(COP(O)(OC(C7OC8)C8(COP(O)(OC(C8)C(COP(O)(OC(C9)C(COP(O)(OC(C%10OC%11)C%11(COP(O)(OC(C%11OC%12)C%12(COP(O)(OC(C%12)C(COP(O)(OC(C%13)C(COP(O)(OC(C%14OC%15)C%15(CO
|
| Total Surface Area |
3153
|
| Relative PSA |
0,59121
|
| TPSA |
2287,2
|
| cLogS |
-23,466
|
| MW |
4967,08
|
| cLogP |
-24,985
|
| H-Acceptors |
132
|
| H-Donors |
31
|
| Ro5 violations |
3
|
| Druglikeness |
-24,014
|
| DrugScore |
2,16000002072326E-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 |
0,1294
|
| 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 |
1,3972
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5056
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6309
|
| Carcinogenicity (Three-class) |
Non-required
|
