| PUBCHEM ID |
71752839
|
| UNII |
598XD7Z5W3
|
| Preferred Term |
2,3,4-TRI-O-TRIMETHYLSILYLLINCOMYCIN
|
| CAS |
25420-97-7
|
| INCHIKEY |
PKNYTEMTZAKTHT-ZONSCHRUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC[C@@H](C1)CN(C)[C@H]1C(N[C@@H]([C@H](C)O)[C@@H]([C@H]([C@H]([C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1SC)=O
|
| Total Surface Area |
457,27
|
| Relative PSA |
0,21571
|
| TPSA |
114,79
|
| cLogS |
-2,266
|
| MW |
623,09
|
| cLogP |
6,2047
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-43,382
|
| DrugScore |
0,106115191985025
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,072
|
| 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 |
1,5794
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3974
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7095
|
| Carcinogenicity (Three-class) |
Non-required
|
