| PUBCHEM ID |
91810643
|
| UNII |
893N30363M
|
| Preferred Term |
RO-48-2485-(3-O-.BETA.,D-GLUCURONIDE)
|
| CAS |
254902-31-3
|
| INCHIKEY |
DGKWLJHUDSLAAU-SXFAUFNYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(Nc1cc(C(c2ccc(C)cc2)=O)cc(O[C@H]([C@H]([C@@H]([C@H]2O)O)O)O[C@H]2C(O)=O)c1O)=O
|
| Total Surface Area |
323
|
| Relative PSA |
0,4213
|
| TPSA |
182,85
|
| cLogS |
-3,678
|
| MW |
461,422
|
| cLogP |
-0,1931
|
| H-Acceptors |
11
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
1,0692
|
| DrugScore |
0,627952528506111
|
| 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 |
-0,0836
|
| P-glycoprotein Substrate |
Non-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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7202
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5678
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1632
|
| Carcinogenicity (Three-class) |
Non-required
|
