| PUBCHEM ID |
71587721
|
| UNII |
W89XXX2O4Y
|
| Preferred Term |
JUSTICIDIN G
|
| CAS |
364779-86-2
|
| INCHIKEY |
VINGQMQXGDIELG-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc1c(cc(c(CO2)c3-c(cc4)cc5c4OCO5)C2=O)c3cc2c1OCO2
|
| Total Surface Area |
258,41
|
| Relative PSA |
0,28265
|
| TPSA |
72,45
|
| cLogS |
-7,126
|
| MW |
378,335
|
| cLogP |
3,7202
|
| H-Acceptors |
7
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-1,3193
|
| DrugScore |
0,162253956704482
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,3143
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
0,339
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7959
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3622
|
| Carcinogenicity (Three-class) |
Warning
|
