| PUBCHEM ID |
91667973
|
| UNII |
YLR84H77S9
|
| Preferred Term |
21-(ACETYLOXY)-16,17-((2-(ACETYLOXY)-1,2-ETHANEDIYL)BIS(OXY))-9-FLUORO-11-HYDROXYPREGN-4-ENE-3,20-DIONE, (11.BETA.,16.ALPHA.)-
|
| CAS |
57331-31-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](C[C@@H]1O)([C@@H](C[C@H]2OC3)[C@H](CCC([C@]4(C)CC5)=CC5=O)[C@@]14F)[C@]2(C(COC(C)=O)=O)O[C@H]3OC(C)=O
|
| Total Surface Area |
357,67
|
| Relative PSA |
0,29429
|
| TPSA |
125,43
|
| cLogS |
-3,955
|
| MW |
522,564
|
| cLogP |
1,4775
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
1,4955
|
| DrugScore |
0,334798763075926
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6654
|
| 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 |
0,5517
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1205
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8633
|
| Carcinogenicity (Three-class) |
Non-required
|
