| PUBCHEM ID |
71587957
|
| UNII |
C0S1K0S86V
|
| Preferred Term |
.BETA.-D-2'-DEOXY-2'-.ALPHA.-FLUORO-2'-.BETA.-C-METHYLGUANOSINE-5'-MONOPHOSPHATE
|
| CAS |
1261254-21-0
|
| INCHIKEY |
BOEZKCHYGLAVGV-GITKWUPZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@]1([C@@H](n2c(NC(N)=NC3=O)c3nc2)O[C@@H](COP(O)(O)=O)[C@@H]1O)F
|
| Total Surface Area |
238,02
|
| Relative PSA |
0,61104
|
| TPSA |
191,33
|
| cLogS |
-1,174
|
| MW |
379,24
|
| cLogP |
-5,2805
|
| H-Acceptors |
12
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
-15,153
|
| DrugScore |
0,447632262339471
|
| 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 |
-0,2692
|
| 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 |
1,411
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5303
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4944
|
| Carcinogenicity (Three-class) |
Non-required
|
