| PUBCHEM ID |
91800036
|
| UNII |
SLB9733RQR
|
| Preferred Term |
SOLIFENACIN N1-GLUCURONIDE
|
| CAS |
|
| INCHIKEY |
DWEUKTDDWGFPKH-DMUZNFSWSA-O
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@@H]([C@@H]([C@@H](C(O)=O)O[C@H]1N2(CC[C@H]3CC2)C[C@@H]3OC(N(CC2)[C@@H](c3ccccc3)c3c2cccc3)=O)O)[C@H]1O
|
| Total Surface Area |
383,59
|
| Relative PSA |
0,27524
|
| TPSA |
140
|
| cLogS |
-3,088
|
| MW |
539,603
|
| cLogP |
0,7094
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
0,12607
|
| DrugScore |
0,492206422952997
|
| 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 |
-0,0158
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3918
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4716
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5427
|
| Carcinogenicity (Three-class) |
Non-required
|
