| PUBCHEM ID |
86278230
|
| UNII |
X66V65NS5Z
|
| Preferred Term |
ARDACIN B
|
| CAS |
95935-22-1
|
| INCHIKEY |
RRLODODSHAQKPU-HBAKJDICSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CCCCCCCC(N[C@@H]([C@@H]([C@H]1O)O)[C@@H](Oc(c(Oc(ccc([C@@H]([C@@H](C(N[C@H](c2cc(Oc(cc([C@@H]3NC)cc4)c4O)cc(O)c2Cl)C(N[C@@H]2C(N[C@@H](c(cc4)cc(-c(c([C@H](C(O)=O)NC([C@@H]([C@H](c(cc5Cl)c6)O)N7)=O)cc(O)c8)c8O[C@@H]([C@@H]([C@@H]8O)O)O[C@@H](CO)[C@@H]
|
| Total Surface Area |
1219,7
|
| Relative PSA |
0,37915
|
| TPSA |
597,7
|
| cLogS |
-14,095
|
| MW |
1803,41
|
| cLogP |
-1,1132
|
| H-Acceptors |
38
|
| H-Donors |
22
|
| Ro5 violations |
3
|
| Druglikeness |
-16,582
|
| DrugScore |
0,124876003604251
|
| 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 |
0,1507
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1377
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7997
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6731
|
| Carcinogenicity (Three-class) |
Non-required
|
