| PUBCHEM ID |
91826892
|
| UNII |
17QH3E7BV9
|
| Preferred Term |
N-OXIDE ABIRATERONE SULFATE
|
| CAS |
|
| INCHIKEY |
AEEMBGRHVQPUBV-VJLLXTKPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@]1(CC2)C(c3c[n+]([OH-])ccc3)=CC[C@@H]1[C@@H]1[C@@H]2[C@](C)(CC[C@H](C2)OS(O)(=O)=O)C2=CC1
|
| Total Surface Area |
307,32
|
| Relative PSA |
0,21456
|
| TPSA |
97,44
|
| cLogS |
-5,581
|
| MW |
446,586
|
| cLogP |
2,0932
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-1,5386
|
| DrugScore |
0,322184515024705
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5921
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Plasma membrane
|
| 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 |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9957
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7765
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5997
|
| Carcinogenicity (Three-class) |
Non-required
|
