| PUBCHEM ID |
119058017
|
| UNII |
91J5AHD9BM
|
| Preferred Term |
EMBLICANIN B
|
| CAS |
180465-45-6
|
| INCHIKEY |
JNSDMRUXOVAXNP-LOKFHWFJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Oc1cc(C(OC([C@H]([C@H](COC(c(c(-c(c(O)c2O)c3cc2O)c2O)cc(O)c2O)=O)OC2=O)OC3=O)=C2OC(c(cc2O)c-3c(O)c2O)=O)=O)c3c(O)c1O
|
| Total Surface Area |
488,67
|
| Relative PSA |
0,55743
|
| TPSA |
374,26
|
| cLogS |
-5,117
|
| MW |
780,511
|
| cLogP |
1,1571
|
| H-Acceptors |
22
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-0,036926
|
| DrugScore |
0,280249754941685
|
| 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 |
-0,2854
|
| 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 |
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 |
0,7778
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3834
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4174
|
| Carcinogenicity (Three-class) |
Non-required
|
