| PUBCHEM ID |
76956763
|
| UNII |
FO0E69826C
|
| Preferred Term |
OLIVOMYCIN B
|
| CAS |
6992-69-4
|
| INCHIKEY |
IMOZZFPIRUCKDX-OYZCSHMXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](C([C@H]([C@H](Cc1cc2cc(O[C@@H](C[C@H]3O[C@H](C[C@H]4O)O[C@H](C)[C@@H]4OC)O[C@H](C)[C@@H]3OC(C)=O)cc(O)c2c(O)c1C1=O)[C@@H]1O[C@@H](C[C@H]1O[C@@H](C[C@H]2O[C@@H](C[C@]3(C)O)O[C@@H](C)[C@@H]3OC(C)=O)O[C@H](C)[C@H]2O)O[C@H](C)[C@H]1O)OC)=O)O)O
|
| Total Surface Area |
816,49
|
| Relative PSA |
0,3637
|
| TPSA |
359,34
|
| cLogS |
-7,304
|
| MW |
1169,23
|
| cLogP |
1,2186
|
| H-Acceptors |
26
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
6,2791
|
| DrugScore |
9,70182248884921E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1733
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
High FHMT
|
| Fish Toxicity II |
1,2259
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,233
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0601
|
| Carcinogenicity (Three-class) |
Non-required
|
