| PUBCHEM ID |
91810691
|
| UNII |
33HSA7925C
|
| Preferred Term |
5-GLUCURONYLOXY DEXLANSOPRAZOLE SULFIDE
|
| CAS |
1421696-09-4
|
| INCHIKEY |
OYLMYFZXBPOFIG-HBWRTXEVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(c(CSc1nc(ccc(O[C@H]([C@H]([C@@H]([C@H]2O)O)O)O[C@H]2C(O)=O)c2)c2[nH]1)ncc1)c1OCC(F)(F)F
|
| Total Surface Area |
363,59
|
| Relative PSA |
0,40942
|
| TPSA |
192,55
|
| cLogS |
-4,228
|
| MW |
545,49
|
| cLogP |
0,8253
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-6,1382
|
| DrugScore |
0,286143954028845
|
| 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 |
0,3584
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,1343
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7417
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5335
|
| Carcinogenicity (Three-class) |
Non-required
|
