| PUBCHEM ID |
71587833
|
| UNII |
931G05H22J
|
| Preferred Term |
MLN8054 SODIUM
|
| CAS |
869366-15-4
|
| INCHIKEY |
CPUPAOAXNTYRQJ-UHFFFAOYSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(c(cc1)ccc1Nc1ncc(CN=C(c2c-3ccc(Cl)c2)c(c(F)ccc2)c2F)c3n1)=O
|
| Total Surface Area |
336,97
|
| Relative PSA |
0,21085
|
| TPSA |
87,47
|
| cLogS |
-8,009
|
| MW |
476,869
|
| cLogP |
5,0379
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-0,73746
|
| DrugScore |
0,202547977250846
|
| 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 |
1,3629
|
| P-glycoprotein Substrate |
Non-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 |
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 |
1,2891
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8491
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4939
|
| Carcinogenicity (Three-class) |
Non-required
|
