| PUBCHEM ID |
90479416
|
| UNII |
Y19P95P85D
|
| Preferred Term |
ORIENTICIN B
|
| CAS |
111073-19-9
|
| INCHIKEY |
VUYIFQIEISVCHE-PJLQRIENSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@H](C(N[C@H]([C@@H](c(cc1)ccc1Oc1cc([C@H](C(N[C@H](c(cc2)cc(-c(c(O)c3)c([C@@H](C(O)=O)NC([C@H]([C@@H](c(cc4)cc(Cl)c4O4)O[C@@H](C[C@]5(C)N)O[C@@H](C)[C@@H]5O)N5)=O)cc3O)c2O)C5=O)=O)NC([C@H](CC(N)=O)N2)=O)cc4c1O[C@@H]([C@@H]([C@H]1O)O[C@@H](C[C@@H]3
|
| Total Surface Area |
1063,6
|
| Relative PSA |
0,41292
|
| TPSA |
569,18
|
| cLogS |
-9,292
|
| MW |
1544,96
|
| cLogP |
-7,415
|
| H-Acceptors |
36
|
| H-Donors |
20
|
| Ro5 violations |
3
|
| Druglikeness |
2,4306
|
| DrugScore |
0,243128622921754
|
| 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 |
0,0397
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,2076
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6265
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5856
|
| Carcinogenicity (Three-class) |
Non-required
|
