| PUBCHEM ID |
71314121
|
| UNII |
K43K3TFO2C
|
| Preferred Term |
BIS VALACYCLOVIR
|
| CAS |
1356019-51-6
|
| INCHIKEY |
WLNNOXICHLWLAK-IRXDYDNUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(OCCOCn1c(NC(NCNC(Nc2c3ncn2COCCOC([C@H](C(C)C)N)=O)=NC3=O)=NC2=O)c2nc1)=O)N
|
| Total Surface Area |
497,12
|
| Relative PSA |
0,45711
|
| TPSA |
265,72
|
| cLogS |
-4,785
|
| MW |
660,691
|
| cLogP |
-1,948
|
| H-Acceptors |
20
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-20,326
|
| DrugScore |
0,131243282127515
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,059
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4517
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4246
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3144
|
| Carcinogenicity (Three-class) |
Non-required
|
