| PUBCHEM ID |
71587604
|
| UNII |
D5P9N1W189
|
| Preferred Term |
14-FLUORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYL-8.ALPHA.,9.BETA.,14.BETA.-PREGNA-1,4-DIENE-3,20-DIONE
|
| CAS |
185613-71-2
|
| INCHIKEY |
OXYIPQGDQCLIAE-RNGLRLRGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C[C@]([C@@H](CC1)[C@@H]2[C@@](C)(C=C3)C1=CC3=O)([C@]1(C)C[C@@H]2O)F)[C@@]1(C(CO)=O)O
|
| Total Surface Area |
268,83
|
| Relative PSA |
0,2432
|
| TPSA |
94,83
|
| cLogS |
-3,25
|
| MW |
392,465
|
| cLogP |
1,2884
|
| H-Acceptors |
5
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
3,1791
|
| DrugScore |
0,799910879011037
|
| 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 |
1,0834
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8318
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0232
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1482
|
| Carcinogenicity (Three-class) |
Non-required
|
