| PUBCHEM ID |
71587969
|
| UNII |
6E9CC1P9UA
|
| Preferred Term |
LYSINE-EMTANSINE
|
| CAS |
1281816-04-3
|
| 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(CCS[C@H](CC(N1C[C@H](CC2)CC[C@H]2C(NCCCC[C@@H](C(O)=O)N)=O)=O)C1=O)=O
|
| Total Surface Area |
814,87
|
| Relative PSA |
0,31232
|
| TPSA |
311,57
|
| cLogS |
-7,278
|
| MW |
1103,72
|
| cLogP |
1,6948
|
| H-Acceptors |
21
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-20,312
|
| DrugScore |
4,83473590818427E-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 |
0,3605
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
1,1558
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,629
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7093
|
| Carcinogenicity (Three-class) |
Non-required
|
