| PUBCHEM ID |
59717278
|
| UNII |
5WO96J6LES
|
| Preferred Term |
TRAMETINIB, DESACETYL
|
| CAS |
871701-87-0
|
| INCHIKEY |
JHOKCEWWVHBOFH-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(N(C)C(Nc(ccc(I)c1)c1F)=C1C(N2C3CC3)=O)=O)=C1N(c1cc(N)ccc1)C2=O
|
| Total Surface Area |
339,66
|
| Relative PSA |
0,22523
|
| TPSA |
98,98
|
| cLogS |
-6,982
|
| MW |
573,361
|
| cLogP |
3,2546
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
3,944
|
| DrugScore |
0,159507280529211
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1089
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,5545
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6211
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3827
|
| Carcinogenicity (Three-class) |
Non-required
|
