| PUBCHEM ID |
71563406
|
| UNII |
552Y49K43E
|
| Preferred Term |
2'-O,5'-O-((ADENOSINE-3'-O,5'-O-DIYL)BISPHOSPHINICO)GUANOSINE
|
| CAS |
1441190-66-4
|
| INCHIKEY |
XRILCFTWUCUKJR-INFSMZHSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc1c2ncn([C@@H]([C@@H]3O)O[C@H](CO[P@@](O)(O[C@H]4[C@H](n5c(NC(N)=NC6=O)c6nc5)O[C@H](CO5)[C@H]4O)=O)[C@H]3O[P@@]5(O)=O)c2ncn1
|
| Total Surface Area |
416,74
|
| Relative PSA |
0,64935
|
| TPSA |
344,98
|
| cLogS |
-2,514
|
| MW |
674,416
|
| cLogP |
-7,8424
|
| H-Acceptors |
23
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-27,551
|
| DrugScore |
0,266784405452226
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2245
|
| P-glycoprotein Substrate |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
1,4698
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4343
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5846
|
| Carcinogenicity (Three-class) |
Non-required
|
