| PUBCHEM ID |
71587167
|
| UNII |
26764AL880
|
| Preferred Term |
BETAMETHASONE 21-(ETHYL CARBONATE)
|
| CAS |
52619-05-3
|
| INCHIKEY |
UMCZRAWDVZIYTD-XGQKBEPLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOC(OCC([C@@]([C@@H](C)C1)([C@@](C)(C[C@@H]2O)[C@@H]1[C@H](CCC([C@]1(C)C=C3)=CC3=O)[C@@]12F)O)=O)=O
|
| Total Surface Area |
326,25
|
| Relative PSA |
0,26152
|
| TPSA |
110,13
|
| cLogS |
-4,275
|
| MW |
464,528
|
| cLogP |
2,3825
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-1,1331
|
| DrugScore |
0,403338913759669
|
| 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 |
0,8082
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,6467
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1464
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,9738
|
| Carcinogenicity (Three-class) |
Non-required
|
