| PUBCHEM ID |
69595203
|
| UNII |
L195H6H116
|
| Preferred Term |
9-(2-CHLORO-2-DEOXY-5-O-PHOSPHONO-.BETA.-D-ARABINOFURANOSYL)-2-FLUORO-9H-PURIN-6-AMINE
|
| CAS |
548774-56-7
|
| INCHIKEY |
PMRQQOIBJOBCLP-AYQXTPAHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc1c2ncn([C@H]([C@@H]3Cl)O[C@@H](COP(O)(O)=O)[C@@H]3O)c2nc(F)n1
|
| Total Surface Area |
236,71
|
| Relative PSA |
0,55498
|
| TPSA |
175,65
|
| cLogS |
-2,056
|
| MW |
383,659
|
| cLogP |
-3,5464
|
| H-Acceptors |
11
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-18,128
|
| DrugScore |
9,48420696186809E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,3981
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,3899
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5627
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3934
|
| Carcinogenicity (Three-class) |
Non-required
|
