| PUBCHEM ID |
56928159
|
| UNII |
UJJ3JGS7EB
|
| Preferred Term |
OSTREOCIN D
|
| CAS |
163648-25-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1/C=C\[C@H]([C@@H](C[C@H]1O[C@@H](C2)[C@@H](CC[C@H]3O[C@H](CN)C[C@H]3O)O[C@@H]2C1)O)O)[C@H]([C@@H]([C@H](CCC(/C=C\C[C@H]([C@H]([C@@H](C/C=C/C=C\[C@H](C[C@@H]([C@@H]([C@H]1O)O)O[C@H](C[C@H]([C@@H](C[C@H]([C@H]
|
| Total Surface Area |
1921,5
|
| Relative PSA |
0,36502
|
| TPSA |
1006
|
| cLogS |
-11,296
|
| MW |
2636,1
|
| cLogP |
-4,1295
|
| H-Acceptors |
56
|
| H-Donors |
44
|
| Ro5 violations |
3
|
| Druglikeness |
-7,9806
|
| DrugScore |
0,100212849685692
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0789
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3028
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,442
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8536
|
| Carcinogenicity (Three-class) |
Non-required
|
