| PUBCHEM ID |
71587265
|
| UNII |
09Q4B44I8C
|
| Preferred Term |
AVILAMYCIN B
|
| CAS |
73240-30-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H]([C@](C)(C1)O2)O[C@@]2(C[C@@H]2O)O[C@@H](C)[C@@H]2O[C@H](C[C@@H]2O)O[C@@H](C)[C@@H]2OC(c(c(OC)c2Cl)c(C)c(Cl)c2O)=O)O[C@@H]1O[C@@H]([C@@H]([C@@H](O[C@@H]([C@H](COC)O[C@@H]([C@@H]1OC)O[C@H]([C@H]([C@H]2O3)OC(C)=O)OC[C@H]2O[C@]3([C@H]2OCO[C@@H]
|
| Total Surface Area |
911,53
|
| Relative PSA |
0,38147
|
| TPSA |
384,88
|
| cLogS |
-7,129
|
| MW |
1376,19
|
| cLogP |
0,7923
|
| H-Acceptors |
32
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
4,0773
|
| DrugScore |
0,098016763179154
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7691
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
0,6593
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0613
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0679
|
| Carcinogenicity (Three-class) |
Danger
|
