| PUBCHEM ID |
122706880
|
| UNII |
7Z5M6CBZ0P
|
| Preferred Term |
ISOAUSTIN
|
| CAS |
85066-64-4
|
| INCHIKEY |
SLCHGQPSMLGFMX-MCLJPEIISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@]([C@]1([C@](C)(C[C@@H]2OC(C)=O)C(C[C@]3(C)O4)=C(C)[C@@]2(C(C)(C)O2)C=CC2=O)C3=C)(C4=O)O)OC1=O
|
| Total Surface Area |
336,32
|
| Relative PSA |
0,31298
|
| TPSA |
125,43
|
| cLogS |
-3,602
|
| MW |
500,542
|
| cLogP |
1,1062
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-5,5425
|
| DrugScore |
0,161001095870182
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7745
|
| 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 |
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 |
-0,0217
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9585
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,4292
|
| Carcinogenicity (Three-class) |
Non-required
|
