| PUBCHEM ID |
76964098
|
| UNII |
V1CD715DX8
|
| Preferred Term |
(2-(((4S,6S)-6-METHYL-7,7-DIOXO-2-SULFAMOYL-4,5,6,7-TETRAHYDRO-7.LAMBDA.6-THIENO(2,3-B)THIOPYRAN-4-YL)AMINO)ETHYL)BORONIC ACID
|
| CAS |
|
| INCHIKEY |
RVTZFZJJCOFHRJ-XPUUQOCRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C[C@@H](c1c2sc(S(N)(=O)=O)c1)NCCB(O)O)S2(=O)=O
|
| Total Surface Area |
238,68
|
| Relative PSA |
0,54655
|
| TPSA |
191,79
|
| cLogS |
-1,844
|
| MW |
368,262
|
| cLogP |
0,2503
|
| H-Acceptors |
8
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-7,3417
|
| DrugScore |
0,446356136225264
|
| 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 |
-0,301
|
| 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 |
Non-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 |
1,7976
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3527
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2262
|
| Carcinogenicity (Three-class) |
Non-required
|
