| PUBCHEM ID |
91667693
|
| UNII |
JE162WI19U
|
| Preferred Term |
21-(ACETYLOXY)-9-FLUORO-1',4'-DIHYDRO-11-HYDROXY-2'H-NAPHTHO(2',3':16,17)PREGN-4-ENE-3,20-DIONE, (11.BETA.,16.BETA.)-
|
| CAS |
59497-35-7
|
| INCHIKEY |
NZPNHWNWHUCAOT-RZASPTPKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](C[C@@H]1O)([C@@H](C[C@H]2Cc3c(C4)cccc3)[C@H](CCC([C@]3(C)CC5)=CC5=O)[C@@]13F)[C@]24C(COC(C)=O)=O
|
| Total Surface Area |
358,68
|
| Relative PSA |
0,17347
|
| TPSA |
80,67
|
| cLogS |
-5,699
|
| MW |
508,628
|
| cLogP |
4,3585
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
1,9801
|
| DrugScore |
0,228961708866716
|
| 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 |
1,0309
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
-0,0984
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,5958
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0295
|
| Carcinogenicity (Three-class) |
Non-required
|
