| PUBCHEM ID |
58700874
|
| UNII |
082VBP8OQR
|
| Preferred Term |
9,11-EPOXY-17-HYDROXY-3-OXO-PREGN-4-ENE-7,21-DICARBOXYLIC ACID, .GAMMA.-LACTONE, (7.ALPHA.,11.ALPHA.,17.ALPHA.)-
|
| CAS |
209253-82-7
|
| INCHIKEY |
FLTCRAGDAAVKPG-ALROZPJCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]1([C@H](CC2)[C@@H]([C@H](CC([C@@]3(C)CC4)=CC4=O)C(O)=O)[C@]33O[C@H]3C1)[C@]2(CC1)OC1=O
|
| Total Surface Area |
270,7
|
| Relative PSA |
0,29505
|
| TPSA |
93,2
|
| cLogS |
-3,933
|
| MW |
400,469
|
| cLogP |
1,5035
|
| H-Acceptors |
6
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-3,3371
|
| DrugScore |
0,23561334449711
|
| 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 |
0,9553
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
0,5013
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7214
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2005
|
| Carcinogenicity (Three-class) |
Non-required
|
