| PUBCHEM ID |
76964111
|
| UNII |
ZS8466SA6N
|
| Preferred Term |
6.ALPHA.,17A-DIMETHYL-3,17-DIOXO-D-HOMOANDROST-4-EN-17A.ALPHA.-YL ACETATE
|
| CAS |
|
| INCHIKEY |
ZZAPVRUJGOKIGU-WHVLATDQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H]([C@@H](CC1=O)[C@@](C)(CC2)[C@@]1(C)OC(C)=O)[C@@H]2[C@]1(C)CC2)C1=CC2=O
|
| Total Surface Area |
272,55
|
| Relative PSA |
0,18022
|
| TPSA |
60,44
|
| cLogS |
-4,392
|
| MW |
372,503
|
| cLogP |
3,8397
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-0,64886
|
| DrugScore |
0,213059912965758
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,0517
|
| 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 |
-0,2701
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1976
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,8121
|
| Carcinogenicity (Three-class) |
Non-required
|
