| PUBCHEM ID |
56603701
|
| UNII |
90Z2UF0E52
|
| Preferred Term |
MEPOLIZUMAB
|
| CAS |
196078-29-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(CC[C@]1(CC2)C(O)=O)CC1=C(CC1)[C@@]2(C)[C@@](C)(CC2)[C@@H]1[C@](C)(CC1)[C@H]2C(C)(C)[C@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O[C@@H](CC[C@@H]([C@H]2O)O)[C@H]2O)O)O[C@H]1C(O)=O
|
| Total Surface Area |
529,03
|
| Relative PSA |
0,27934
|
| TPSA |
203,44
|
| cLogS |
-6,279
|
| MW |
762,974
|
| cLogP |
3,4758
|
| H-Acceptors |
12
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-3,9826
|
| DrugScore |
0,146907667510202
|
| 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 |
0,1966
|
| P-glycoprotein Substrate |
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 |
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 |
0,9761
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9983
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
2,451
|
| Carcinogenicity (Three-class) |
Non-required
|
