| PUBCHEM ID |
91810533
|
| UNII |
3JWM4I94Y1
|
| Preferred Term |
4-(4-HYDROXYPHENYL)-5-PHENYL-2-OXAZOLEPROPANOIC ACID ESTER GLUCURONIDE
|
| CAS |
68192-21-2
|
| INCHIKEY |
GQCBWWAUYHUJOD-MJRVOHGCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H]([C@H]([C@H](C(O)=O)O[C@@H]1OC(CCc2nc(-c(cc3)ccc3O)c(-c3ccccc3)o2)=O)O)[C@@H]1O
|
| Total Surface Area |
345
|
| Relative PSA |
0,39612
|
| TPSA |
179,78
|
| cLogS |
-3,539
|
| MW |
485,444
|
| cLogP |
1,0271
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
-3,7536
|
| DrugScore |
0,127532323230522
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4212
|
| P-glycoprotein Substrate |
Non-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 |
1,0193
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5058
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4204
|
| Carcinogenicity (Three-class) |
Non-required
|
