| PUBCHEM ID |
71316779
|
| UNII |
2KH0107L73
|
| Preferred Term |
FLUCONAZOLE GLUCURONIDE
|
| CAS |
136134-23-1
|
| INCHIKEY |
GJQIGLSHRFZUJD-RPUYLAQPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H]([C@H]([C@H](C(O)=O)O[C@@H]1OC(Cn2ncnc2)(Cn2ncnc2)c(ccc(F)c2)c2F)O)[C@@H]1O
|
| Total Surface Area |
329
|
| Relative PSA |
0,43483
|
| TPSA |
177,87
|
| cLogS |
-1,857
|
| MW |
482,399
|
| cLogP |
-2,2956
|
| H-Acceptors |
13
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
1,438
|
| DrugScore |
0,687085056735309
|
| 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 |
0,2449
|
| 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 |
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 |
High 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 |
1,1888
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7375
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5004
|
| Carcinogenicity (Three-class) |
Non-required
|
