| PUBCHEM ID |
56843929
|
| UNII |
9P30PF804H
|
| Preferred Term |
RADAVIRSEN
|
| CAS |
1228284-45-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1=CN(C(=O)NC1=O)[C@H]2CNC[C@H](O2)COP(=O)(N3C[C@H](O[C@H](C3)N4C=C(C(=O)NC4=O)C)COP(=O)(N5C[C@H](O[C@H](C5)N6C=C(C(=O)NC6=O)C)COP(=O)(N7CCNCC7)N8C[C@H](O[C@H](C8)N9C=CC(=NC9=O)N)COP(=O)(N1C[C@H](O[C@H](C1)N1C=C(C(=O)NC1=O)C)COP(=O)(N1C[C@H](O[C@H](C1)N1
|
| Total Surface Area |
4809
|
| Relative PSA |
0,41604
|
| TPSA |
2422,7
|
| cLogS |
-13,389
|
| MW |
7076,15
|
| cLogP |
-35,346
|
| H-Acceptors |
203
|
| H-Donors |
29
|
| Ro5 violations |
3
|
| Druglikeness |
-39,157
|
| DrugScore |
2,16049097416632E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2796
|
| 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 |
1,3569
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5204
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5805
|
| Carcinogenicity (Three-class) |
Non-required
|
