| PUBCHEM ID |
86733739
|
| UNII |
K013QIU9IH
|
| Preferred Term |
21-CHLORO-9-FLUORO-11.BETA.,17-DIHYDROXY-16.ALPHA.-((2-METHYL-2-PROPENYL)OXY)PREGNA-1,4,DIENE-3,20-DIONE
|
| CAS |
57331-56-3
|
| INCHIKEY |
HNVJCMRHHGMCQR-RBWIMXSLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](C[C@@H]1O)([C@@H](C[C@H]2OCC(C)=C)[C@H](CCC([C@]3(C)C=C4)=CC4=O)[C@@]13F)[C@]2(C(CCl)=O)O
|
| Total Surface Area |
324,41
|
| Relative PSA |
0,19198
|
| TPSA |
83,83
|
| cLogS |
-4,36
|
| MW |
466,975
|
| cLogP |
3,0325
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-6,3869
|
| DrugScore |
5,36972156754453E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,0408
|
| 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 |
0,4414
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1666
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6431
|
| Carcinogenicity (Three-class) |
Non-required
|
