| PUBCHEM ID |
91667961
|
| UNII |
V38SH5465Z
|
| Preferred Term |
FLUOCINOLONE ACETONIDE 21-ETHYLCARBONATE
|
| CAS |
31082-39-0
|
| INCHIKEY |
JNGUCXCTCBLESG-RTWVSBIPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOC(OCC([C@]12OC(C)(C)O[C@@H]2C[C@@H]([C@H](C[C@@H](C([C@]2(C)C=C3)=CC3=O)F)[C@@]22F)[C@]1(C)C[C@@H]2O)=O)=O
|
| Total Surface Area |
354,16
|
| Relative PSA |
0,26039
|
| TPSA |
108,36
|
| cLogS |
-4,869
|
| MW |
524,555
|
| cLogP |
2,2751
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-3,2804
|
| DrugScore |
0,27456569384359
|
| 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 |
0,7647
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
0,4103
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0135
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,0423
|
| Carcinogenicity (Three-class) |
Danger
|
