| PUBCHEM ID |
117587594
|
| UNII |
TT3T289034
|
| Preferred Term |
6,6,9-TRIFLUORO-11,17,21-TRIHYDROXY-16-METHYL-PREGN-4-ENE-3,20-DIONE, (11.BETA.,16.ALPHA.)-
|
| CAS |
35135-78-5
|
| INCHIKEY |
UBYUHDWEONXDAL-QPZANWORSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@@H]([C@H](CC(C([C@]1(C)CC2)=CC2=O)(F)F)[C@@]11F)[C@]2(C)C[C@@H]1O)[C@@]2(C(CO)=O)O
|
| Total Surface Area |
279,2
|
| Relative PSA |
0,23417
|
| TPSA |
94,83
|
| cLogS |
-3,926
|
| MW |
430,461
|
| cLogP |
1,703
|
| H-Acceptors |
5
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-3,6086
|
| DrugScore |
0,223971879588263
|
| 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 |
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
|
