| PUBCHEM ID |
76970584
|
| UNII |
Z738394AHO
|
| Preferred Term |
2-BROMOALCLOMETASONE DIPROPIONATE
|
| CAS |
|
| INCHIKEY |
KGOIPLURILEVAL-JCTPBSHKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(OCC([C@@]([C@H](C)C1)([C@@](C)(C[C@@H]2O)[C@@H]1[C@H]([C@@H](C1)Cl)[C@H]2[C@@](C)(C=C2Br)C1=CC2=O)OC(CC)=O)=O)=O
|
| Total Surface Area |
390,41
|
| Relative PSA |
0,21839
|
| TPSA |
106,97
|
| cLogS |
-5,638
|
| MW |
599,944
|
| cLogP |
4,124
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-2,0366
|
| DrugScore |
0,118266022124611
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,9247
|
| 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 |
0,157
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,5896
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2375
|
| Carcinogenicity (Three-class) |
Non-required
|
