| PUBCHEM ID |
60071654
|
| UNII |
264LX948L0
|
| Preferred Term |
BORTEZOMIB BORONIC ANHYDRIDE
|
| CAS |
390800-88-1
|
| INCHIKEY |
YVBHFXUJMLXLKP-INZJBPCBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H](B1OB([C@H](CC(C)C)NC([C@H](Cc2ccccc2)NC(c2nccnc2)=O)=O)OB([C@H](CC(C)C)NC([C@H](Cc2ccccc2)NC(c2nccnc2)=O)=O)O1)NC([C@H](Cc1ccccc1)NC(c1nccnc1)=O)=O
|
| Total Surface Area |
868,8
|
| Relative PSA |
0,27949
|
| TPSA |
279,63
|
| cLogS |
-10,763
|
| MW |
1098,68
|
| cLogP |
5,7963
|
| H-Acceptors |
21
|
| H-Donors |
6
|
| Ro5 violations |
4
|
| Druglikeness |
-11,694
|
| DrugScore |
6,57965209100695E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,497
|
| 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 |
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 |
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 |
1,5615
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5292
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5269
|
| Carcinogenicity (Three-class) |
Non-required
|
