| PUBCHEM ID |
71587332
|
| UNII |
525L697X6M
|
| Preferred Term |
17-EPIDROSPIRENONE
|
| CAS |
90457-65-1
|
| INCHIKEY |
METQSPRSQINEEU-BCOSXLPSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](CC1)([C@H]([C@@H]2[C@H]3C2)[C@@H]([C@H]2[C@@H]4C2)[C@@H]1[C@](C)(CC1)C4=CC1=O)[C@@]3(CC1)OC1=O
|
| Total Surface Area |
242,54
|
| Relative PSA |
0,14876
|
| TPSA |
43,37
|
| cLogS |
-4,938
|
| MW |
366,499
|
| cLogP |
3,4384
|
| H-Acceptors |
3
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-2,8162
|
| DrugScore |
0,200942864668183
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,3362
|
| 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 |
0,1535
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6576
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,943
|
| Carcinogenicity (Three-class) |
Non-required
|
