| PUBCHEM ID |
72941978
|
| UNII |
B4M8O45G9V
|
| Preferred Term |
EC-0543
|
| CAS |
1059477-95-0
|
| INCHIKEY |
QCQJJEGKYZWNPO-DRGNVCQDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](C)[C@H](C(N(COC(CC(C)C)=O)[C@@H](C[C@@H](c1nc(C(N[C@@H](C[C@@H](C)C(NNC(OCCSSC[C@H](C(O)=O)NC([C@@H](CCC(NC[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)=O)NC([C@@H](CCC(O)=O)NC([C@@H](CCC(NC[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)=O)NC([C@@H](CCC(O)=O)NC([C@@
|
| Total Surface Area |
1936,3
|
| Relative PSA |
0,45672
|
| TPSA |
1162,7
|
| cLogS |
-9,029
|
| MW |
2639,86
|
| cLogP |
-11,766
|
| H-Acceptors |
68
|
| H-Donors |
37
|
| Ro5 violations |
3
|
| Druglikeness |
-6,182
|
| DrugScore |
7,64684349557427E-02
|
| 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 |
0,0496
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,359
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5575
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7158
|
| Carcinogenicity (Three-class) |
Non-required
|
