| PUBCHEM ID |
76967577
|
| UNII |
LOA26605OQ
|
| Preferred Term |
APLASMOMYCIN SILVER
|
| CAS |
|
| INCHIKEY |
WFTAHWWQBLOKGG-ZDKANEFWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H](C1)OC([C@@H]([C@]([C@H](C)CC2)(O3)O[C@@H]2C(C)(C)[C@@H](C/C=C/[C@H](C2)O[C@H](C)[C@H]2OC([C@@H]2O4)=O)O)OB34O[C@]2([C@H](C)CC2)O[C@@H]2C2(C)C)=O)O[C@@H]1/C=C/C[C@H]2O
|
| Total Surface Area |
545
|
| Relative PSA |
0,27941
|
| TPSA |
166,9
|
| cLogS |
-4,356
|
| MW |
775,713
|
| cLogP |
3,3822
|
| H-Acceptors |
14
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-15,429
|
| DrugScore |
0,157222076109754
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4708
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
1,2485
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8224
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0433
|
| Carcinogenicity (Three-class) |
Non-required
|
