| PUBCHEM ID |
91810515
|
| UNII |
229C5PZ5AX
|
| Preferred Term |
9,11-DICHLORO-6-FLUORO-21-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))PREGNA-1,4,6-TRIENE-3,20-DIONE, (11.BETA.,16.ALPHA.)-
|
| CAS |
33805-93-5
|
| INCHIKEY |
BMQLRFNMSMQKOY-ZNWREMJPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(O[C@H]1C[C@H]([C@H]([C@@]2([C@](C)(C=C3)C4=CC3=O)Cl)C=C4F)[C@@]3(C)C[C@H]2Cl)O[C@]13C(CO)=O
|
| Total Surface Area |
313,33
|
| Relative PSA |
0,18887
|
| TPSA |
72,83
|
| cLogS |
-4,889
|
| MW |
485,377
|
| cLogP |
3,0908
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
0,40638
|
| DrugScore |
0,180759018020889
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,9016
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,2472
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0691
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5426
|
| Carcinogenicity (Three-class) |
Danger
|
