| PUBCHEM ID |
71751917
|
| UNII |
JDB040T4BJ
|
| Preferred Term |
RALOXIFENE-6, 4'-DIGLUCURONIDE
|
| CAS |
182507-20-6
|
| INCHIKEY |
PCIAOPAUTIPRHI-SLTHDDBBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H]([C@H]([C@H](C(O)=O)O[C@@H]1Oc(cc2)ccc2-c2c(C(c(cc3)ccc3OCCN3CCCCC3)=O)c(ccc(O[C@H]([C@H]([C@@H]([C@H]3O)O)O)O[C@H]3C(O)=O)c3)c3s2)O)[C@@H]1O
|
| Total Surface Area |
568,49
|
| Relative PSA |
0,38317
|
| TPSA |
290,68
|
| cLogS |
-6,603
|
| MW |
825,838
|
| cLogP |
-0,0060006
|
| H-Acceptors |
17
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
2,6566
|
| DrugScore |
0,172144708522303
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2128
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2204
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5162
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5269
|
| Carcinogenicity (Three-class) |
Non-required
|
