| PUBCHEM ID |
91810522
|
| UNII |
QZ9X9KZ72W
|
| Preferred Term |
N-(4-((11.BETA.,16.ALPHA.)-9-FLUORO-11,21-DIHYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-20-OXO-2'H-PREGNA-2,4-DIENO(3,2-C)PYRAZOL-2'-YL)PHENYL)ACETAMIDE
|
| CAS |
54941-94-5
|
| INCHIKEY |
RTFFMERJMLUZNG-NVAKKZHVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(O[C@@H]1C[C@@H]([C@H](CCC([C@]2(C)C3)=Cc4c3cnn4-c(cc3)ccc3NC(C)=O)[C@@]22F)[C@]3(C)C[C@@H]2O)O[C@@]13C(CO)=O
|
| Total Surface Area |
410,11
|
| Relative PSA |
0,24769
|
| TPSA |
122,91
|
| cLogS |
-5,259
|
| MW |
593,694
|
| cLogP |
2,1183
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
2,2953
|
| DrugScore |
5,38027278386312E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7649
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
0,9082
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7424
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5902
|
| Carcinogenicity (Three-class) |
Non-required
|
