| PUBCHEM ID |
76963870
|
| UNII |
606387782B
|
| Preferred Term |
OZOGAMICIN LYSINE
|
| CAS |
|
| INCHIKEY |
UEDJDQLWVSOPHA-NUSOPCJASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN([C@@H](CO[C@H](C1)O[C@H]([C@H]2O)[C@H](O[C@H](C(/C3=C\CSSC(C)(C)CC(N/N=C(\C)/c(cc4)ccc4OCCCC(NCCCC[C@@H](C(O)=O)N)=O)=O)=C(C(C4)=O)NC(OC)=O)C#C/C=C\C#C/[C@@]34O)O[C@H](C)[C@H]2NO[C@@H](C[C@@H]2O)O[C@H](C)[C@H]2SC(c(c(OC)c2OC)c(C)c(I)c2O[C@@H]([C@@H]([
|
| Total Surface Area |
1277,1
|
| Relative PSA |
0,34338
|
| TPSA |
535,73
|
| cLogS |
-16,593
|
| MW |
1810,85
|
| cLogP |
3,2045
|
| H-Acceptors |
34
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-23,86
|
| DrugScore |
9,28808847428417E-02
|
| 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 |
0,1928
|
| 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 |
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 |
1,2217
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6245
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6737
|
| Carcinogenicity (Three-class) |
Non-required
|
