| PUBCHEM ID |
71587958
|
| UNII |
67D6KLZ2OQ
|
| Preferred Term |
5'-DEOXY-2'-O-(5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-N-((PENTYLOXY)CARBONYL)CYTIDINE
|
| CAS |
1262133-66-3
|
| INCHIKEY |
BFJRATXGRKMYFE-YXUPXXBNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCOC(NC(C(F)=CN1[C@H]([C@H]2O[C@H]([C@H]3O)O[C@@H](C)[C@@H]3O)O[C@@H](C)[C@@H]2O)=NC1=O)=O
|
| Total Surface Area |
335,16
|
| Relative PSA |
0,39354
|
| TPSA |
159,38
|
| cLogS |
-3,71
|
| MW |
475,468
|
| cLogP |
0,074
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-21,087
|
| DrugScore |
0,134230973123804
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,579
|
| 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 |
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 |
1,2284
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6482
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4607
|
| Carcinogenicity (Three-class) |
Non-required
|
