| PUBCHEM ID |
91810695
|
| UNII |
98DE7VN88D
|
| Preferred Term |
MIRVETUXIMAB SORAVTANSINE
|
| CAS |
1453084-37-1
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C(O[C@@H](CC(N(C)c1cc(C/C(/C)=C/C=C/[C@H]([C@@](C2)(N3)O)OC)cc(OC)c1Cl)=O)[C@]1(C)O[C@H]1[C@H](C)[C@H]2OC3=O)=O)N(C)C(CCC(C)(C)SSCC[C@H](C(N)=O)S(O)(=O)=O)=O
|
| Total Surface Area |
700,28
|
| Relative PSA |
0,35192
|
| TPSA |
312,91
|
| cLogS |
-6,68
|
| MW |
977,611
|
| cLogP |
3,4933
|
| H-Acceptors |
18
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-7,2396
|
| DrugScore |
4,75329689536113E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2877
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,2508
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5787
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6284
|
| Carcinogenicity (Three-class) |
Non-required
|
