| PUBCHEM ID |
58185197
|
| UNII |
LXE89WJ787
|
| Preferred Term |
BLXA4
|
| CAS |
864516-86-9
|
| INCHIKEY |
HEDVTGFTYROYFE-RREUNBNVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCC[C@H](/C=C/c1c(/C=C/[C@H]([C@H](CCCC(O)=O)O)O)cccc1)O
|
| Total Surface Area |
315,49
|
| Relative PSA |
0,20742
|
| TPSA |
97,99
|
| cLogS |
-4,41
|
| MW |
376,491
|
| cLogP |
4,0431
|
| H-Acceptors |
5
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-12,804
|
| DrugScore |
0,321088831745509
|
| 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 |
0,5249
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
1,4579
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9954
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,8732
|
| Carcinogenicity (Three-class) |
Non-required
|
