| PUBCHEM ID |
109374245
|
| UNII |
031161D80X
|
| Preferred Term |
9.ALPHA.,11.BETA.-DICHLORO-16.ALPHA.,17.ALPHA.-ISOPROPYLIDENEDIOXYPREGNA-1,4-DIENE-3,20-DIONE
|
| CAS |
5062-60-2
|
| INCHIKEY |
MCDGWBSGFQMQGK-PIQRJGQMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(O[C@@H]1C[C@@H]([C@H](CCC([C@]2(C)C=C3)=CC3=O)[C@@]22Cl)[C@]3(C)C[C@@H]2Cl)O[C@@]13C(C)=O
|
| Total Surface Area |
301,94
|
| Relative PSA |
0,15261
|
| TPSA |
52,6
|
| cLogS |
-5,111
|
| MW |
453,404
|
| cLogP |
4,0916
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
0,078816
|
| DrugScore |
0,120385166532028
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1583
|
| 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 |
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 |
0,115
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9402
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,8965
|
| Carcinogenicity (Three-class) |
Danger
|
