| PUBCHEM ID |
91810518
|
| UNII |
354N1CG787
|
| Preferred Term |
QUININE GLUCURONIDE
|
| CAS |
47773-68-2
|
| INCHIKEY |
ZAHHPDWPTDJTJI-HXLALOIQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc1ccc2nccc([C@H]([C@H](C[C@@H]3CC4)N4C[C@@H]3C=C)O[C@@H]([C@@H]([C@H]([C@@H]3O)O)O)O[C@@H]3C(O)=O)c2c1
|
| Total Surface Area |
353,91
|
| Relative PSA |
0,3107
|
| TPSA |
141,81
|
| cLogS |
-2,779
|
| MW |
500,546
|
| cLogP |
-0,5028
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
0,045958
|
| DrugScore |
0,537386655880189
|
| 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 |
0,2336
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,274
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6087
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6348
|
| Carcinogenicity (Three-class) |
Non-required
|
