| PUBCHEM ID |
109374089
|
| UNII |
0A87BSC7DO
|
| Preferred Term |
16.ALPHA.-CHLORO-6.ALPHA.,9.ALPHA.-DIFLUOROPREDNISOLONE 21-ACETATE
|
| CAS |
52-99-3
|
| INCHIKEY |
HKCOVWKPDSUVTL-MASFLUIBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](C[C@@H]1O)([C@@H](C[C@H]2Cl)[C@H](C[C@@H](C([C@]3(C)C=C4)=CC4=O)F)[C@@]13F)[C@]2(C(COC(C)=O)=O)O
|
| Total Surface Area |
310,74
|
| Relative PSA |
0,24239
|
| TPSA |
100,9
|
| cLogS |
-4,01
|
| MW |
472,91
|
| cLogP |
1,6377
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
4,5055
|
| DrugScore |
0,400871868823138
|
| 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 |
0,7882
|
| 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 |
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 |
0,3318
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2197
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4251
|
| Carcinogenicity (Three-class) |
Non-required
|
