| PUBCHEM ID |
73425500
|
| UNII |
H7Q3DUM9N6
|
| Preferred Term |
AZALOMYCIN F5A
|
| CAS |
85113-99-1
|
| INCHIKEY |
SPNDCJQGKUZBHK-HQKIQJKYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CCC/C=C/CCCN/C(/NC)=N/C)[C@H]([C@@H](C)/C=C\C=C(\C)/[C@@H](C[C@H](C[C@@H](C[C@H](C[C@H](C[C@@H]([C@H]1O)O)O[C@]1(C[C@H]([C@H](C)CC[C@@H]([C@@H](C)[C@@H](C[C@H]([C@H](C)/C=C\C=C1\C)O)O)O)O)O)OC(CC(O)=O)=O)O)O)O)OC1=O
|
| Total Surface Area |
867,82
|
| Relative PSA |
0,28537
|
| TPSA |
337,85
|
| cLogS |
-7,322
|
| MW |
1096,4
|
| cLogP |
5,9675
|
| H-Acceptors |
20
|
| H-Donors |
13
|
| Ro5 violations |
4
|
| Druglikeness |
-8,8493
|
| DrugScore |
8,69108764070937E-02
|
| 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 |
-0,5437
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,564
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6534
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7701
|
| Carcinogenicity (Three-class) |
Non-required
|
