| PUBCHEM ID |
91810590
|
| UNII |
81A95YQJ6A
|
| Preferred Term |
3-HYDROXY-2-OXOQUAZEPAM GLUCURONIDE
|
| CAS |
96107-52-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@@H]([C@@H]([C@@H](C(O)=O)O[C@H]1O[C@@H]2N=C(c(cccc3)c3F)c(cc(cc3)Cl)c3N(CC(F)(F)F)C2=O)O)[C@H]1O
|
| Total Surface Area |
360,18
|
| Relative PSA |
0,31523
|
| TPSA |
149,12
|
| cLogS |
-5,522
|
| MW |
562,855
|
| cLogP |
1,4388
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-4,0765
|
| DrugScore |
8,17285502166104E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2195
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
1,1104
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7526
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,309
|
| Carcinogenicity (Three-class) |
Non-required
|
