| PUBCHEM ID |
91618182
|
| UNII |
P737LFT098
|
| Preferred Term |
21-CHLORO-9-FLUORO-11.BETA.,16.ALPHA.,17-TRIHYDROXYPREGN-4-ENE-3,20-DIONE CYCLIC 16,17-ACETAL WITH ACETOPHENONE
|
| CAS |
16463-84-6
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]1(C[C@@H]2O)[C@]3(C(CCl)=O)O[C@@](C)(c4ccccc4)O[C@@H]3C[C@H]1[C@H](CCC([C@]1(C)CC3)=CC3=O)[C@@]12F
|
| Total Surface Area |
349,24
|
| Relative PSA |
0,16945
|
| TPSA |
72,83
|
| cLogS |
-5,05
|
| MW |
517,035
|
| cLogP |
4,0328
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
1,3193
|
| DrugScore |
0,119708508249586
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,9653
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
0,13
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2162
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5737
|
| Carcinogenicity (Three-class) |
Danger
|
