| PUBCHEM ID |
76960234
|
| UNII |
85RP28F39U
|
| Preferred Term |
ACETOXOLONE ALUMINUM
|
| CAS |
29728-34-5
|
| INCHIKEY |
FJVOAGWAAYLCGO-OIODSIPPSA-K
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@H](CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)[C@H]3C[C@@]2(C)C(O)=O)C3=C2)[C@](C)(CC3)[C@H]1C2=O)[C@H]3OC(C)=O
|
| Total Surface Area |
374,69
|
| Relative PSA |
0,16606
|
| TPSA |
80,67
|
| cLogS |
-6,19
|
| MW |
512,728
|
| cLogP |
5,8405
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-2,1371
|
| DrugScore |
0,162123213764379
|
| 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 |
1,0845
|
| 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 |
0,0862
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,382
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1606
|
| Carcinogenicity (Three-class) |
Non-required
|
