| PUBCHEM ID |
71587408
|
| UNII |
QUA72C1T6F
|
| Preferred Term |
6.ALPHA.,9-DIFLUORO-11.BETA.-HYDROXY-16.ALPHA.,17-(1-METHYLETHYLIDENEDIOXY)-3,20-DIOXOPREGNA-1,4-DIEN-21-OIC ACID
|
| CAS |
106931-78-6
|
| INCHIKEY |
KUVGGCPFHYXHKI-BDQUCZKRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(O[C@@H]1C[C@@H]([C@H](C[C@@H](C([C@]2(C)C=C3)=CC3=O)F)[C@@]22F)[C@]3(C)C[C@@H]2O)O[C@@]13C(C(O)=O)=O
|
| Total Surface Area |
300,73
|
| Relative PSA |
0,28371
|
| TPSA |
110,13
|
| cLogS |
-3,826
|
| MW |
466,475
|
| cLogP |
0,8314
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-6,8733
|
| DrugScore |
0,350281200711512
|
| 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 |
0,9175
|
| 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 |
0,5887
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8804
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
2,9678
|
| Carcinogenicity (Three-class) |
Danger
|
