| PUBCHEM ID |
91810498
|
| UNII |
4Z8NMP11S3
|
| Preferred Term |
2.ALPHA.-CYANO-9.ALPHA.-FLUORO-11.BETA.,21-DIHYDROXY-16.ALPHA.,17.ALPHA.-ISOPROPYLIDENEDIOXY-4-PREGNENE-3,20-DIONE
|
| CAS |
2839-33-0
|
| INCHIKEY |
AIAJLKNDTJUXSZ-ANZMVBQXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(O[C@@H]1C[C@@H]([C@H](CCC([C@]2(C)C[C@H]3C#N)=CC3=O)[C@@]22F)[C@]3(C)C[C@@H]2O)O[C@@]13C(CO)=O
|
| Total Surface Area |
313,12
|
| Relative PSA |
0,27414
|
| TPSA |
116,85
|
| cLogS |
-4,197
|
| MW |
461,528
|
| cLogP |
1,1223
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-5,0086
|
| DrugScore |
0,203843616069319
|
| 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 |
0,8736
|
| 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 |
0,7824
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8968
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2358
|
| Carcinogenicity (Three-class) |
Danger
|
