| PUBCHEM ID |
86278203
|
| UNII |
Y0AZ19YP37
|
| Preferred Term |
21-(ACETYLOXY)-9,11-DICHLORO-16,17-(1,2-ETHANEDIYLBIS(OXY))PREGNA-1,4-DIENE-3,20-DIONE, (11.BETA.,16.ALPHA.)-
|
| CAS |
60008-83-5
|
| INCHIKEY |
JPMFTHQXLMPMLI-RBWIMXSLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]1(C[C@@H]2Cl)[C@]3(C(COC(C)=O)=O)OCCO[C@@H]3C[C@H]1[C@H](CCC([C@]1(C)C=C3)=CC3=O)[C@@]12Cl
|
| Total Surface Area |
336,04
|
| Relative PSA |
0,20569
|
| TPSA |
78,9
|
| cLogS |
-4,446
|
| MW |
497,413
|
| cLogP |
2,9009
|
| H-Acceptors |
6
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-2,9494
|
| DrugScore |
0,125270280160876
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7115
|
| 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 |
0,0836
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2032
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5896
|
| Carcinogenicity (Three-class) |
Non-required
|
