| PUBCHEM ID |
119025788
|
| UNII |
5UXK6B3I2K
|
| Preferred Term |
DESACETYL TRAMETINIB N-GLUCORONIDE
|
| CAS |
|
| INCHIKEY |
WRGITVKZJKFSRR-TYUWDEHNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(N(C)C(Nc(ccc(I)c1)c1F)=C1C(N2C3CC3)=O)=O)=C1N(c1cc(N[C@H]([C@H]([C@@H]([C@H]3O)O)O)O[C@H]3C(O)=O)ccc1)C2=O
|
| Total Surface Area |
444,75
|
| Relative PSA |
0,33306
|
| TPSA |
192,21
|
| cLogS |
-6,52
|
| MW |
749,484
|
| cLogP |
0,9643
|
| H-Acceptors |
14
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
3,5234
|
| DrugScore |
0,301862227013778
|
| 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 |
0,4851
|
| 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 |
Nucleus
|
| 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 |
1,2942
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6423
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4074
|
| Carcinogenicity (Three-class) |
Non-required
|
