| PUBCHEM ID |
56843415
|
| UNII |
Q083AJW7VS
|
| Preferred Term |
MIRAVIRSEN
|
| CAS |
1072874-90-8
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3C4C(OC3(CO4)COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6C7C(OC6(CO7)CO)N8C=CC(=NC8=O)N)N9C=CC(=NC9=O)N)N1C=NC2=C1N=CN=C2N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC12COC(C1OP(=S)(O)OCC13COC(C1OP(=S)(O)OCC1C(CC(O1)N1C
|
| Total Surface Area |
3106,1
|
| Relative PSA |
0,60189
|
| TPSA |
2283,6
|
| cLogS |
-29,031
|
| MW |
4896,95
|
| cLogP |
-26,819
|
| H-Acceptors |
132
|
| H-Donors |
32
|
| Ro5 violations |
3
|
| Druglikeness |
-15,534
|
| DrugScore |
2,88000051659519E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| 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
|
