| PUBCHEM ID |
56842071
|
| UNII |
Z01YSQ279Y
|
| Preferred Term |
ARDACIN
|
| CAS |
117742-13-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN[C@@H](c(cc1)cc(Oc(cc2[C@@H](C(N[C@@H](c(cc3Oc(ccc([C@@H]([C@H]4N5)O)c6)c6Cl)cc(Oc(c(Cl)cc([C@H]([C@@H](C(N[C@@H](C(O)=O)c6cc(O)cc(O)c6-c(cc([C@@H]6N7)cc8)c8O)=O)NC6=O)O)c6)c6Cl)c3O)C7=O)=O)NC4=O)cc(O)c2Cl)c1O)C5=O
|
| Total Surface Area |
855,88
|
| Relative PSA |
0,37318
|
| TPSA |
413,46
|
| cLogS |
-11,747
|
| MW |
1297,85
|
| cLogP |
-0,6489
|
| H-Acceptors |
26
|
| H-Donors |
16
|
| Ro5 violations |
3
|
| Druglikeness |
-1,9334
|
| DrugScore |
0,140724456956678
|
| 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 |
0,3408
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
1,1443
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7095
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,352
|
| Carcinogenicity (Three-class) |
Non-required
|
