| PUBCHEM ID |
121225231
|
| UNII |
Z4871Q996X
|
| Preferred Term |
16-(PHENOXY)-17,18,19,20-TETRANOR-2-(PHENYL-SELENYL)PROSTAGLANDIN F2.ALPHA., METHYL ESTER 9,11,15-TRIS(TETRA-HYDROPYRAN-2-YL ETHER)
|
| CAS |
62524-93-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COC([C@@H](CC/C=C/C[C@H]([C@@H](C[C@@H]1O[C@H]2OCCCC2)O[C@H]2OCCCC2)[C@@H]1/C=C/[C@@H](COc1ccccc1)O[C@H]1OCCCC1)[Se]c1ccccc1)=O
|
| Total Surface Area |
588,45
|
| Relative PSA |
0,15811
|
| TPSA |
90,91
|
| cLogS |
-8,251
|
| MW |
811,911
|
| cLogP |
8,6734
|
| H-Acceptors |
9
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-14,493
|
| DrugScore |
5,43784903297387E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,6048
|
| 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 |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
0,4356
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0535
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5316
|
| Carcinogenicity (Three-class) |
Non-required
|
