| PUBCHEM ID |
76957234
|
| UNII |
179XEW0XN8
|
| Preferred Term |
FR-008III
|
| CAS |
137397-23-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@@H](C)[C@@H]([C@@H](C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](C[C@H]([C@@H]([C@@H](C1)O)C(O)=O)O[C@H]1C[C@@H](C[C@@H](C[C@@H](CC(CCCC(C1)=O)=O)O)O)O)O[C@H]([C@@H]([C@@H]2N)O)O[C@@H](C)[C@@H]2O)OC1=O)[C@@H](CC(c(cc1)ccc1N)=O)O
|
| Total Surface Area |
854,01
|
| Relative PSA |
0,28166
|
| TPSA |
336,15
|
| cLogS |
-8,398
|
| MW |
1093,31
|
| cLogP |
3,0381
|
| H-Acceptors |
19
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-13,264
|
| DrugScore |
0,121189718248497
|
| 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 |
-0,2472
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| 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 |
0,9715
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9306
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,537
|
| Carcinogenicity (Three-class) |
Non-required
|
