| PUBCHEM ID |
73425497
|
| UNII |
S68Q2GVT46
|
| Preferred Term |
TETRABENZOYLBAPTIGENIN
|
| CAS |
106068-93-3
|
| INCHIKEY |
FXCJPTFAQSKUAI-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=C(c1ccccc1)Oc(cc1)cc(OC=C2c(cc3OC(c4ccccc4)=O)cc(OC(c4ccccc4)=O)c3OC(c3ccccc3)=O)c1C2=O
|
| Total Surface Area |
522,02
|
| Relative PSA |
0,22068
|
| TPSA |
131,5
|
| cLogS |
-9,495
|
| MW |
702,669
|
| cLogP |
8,3863
|
| H-Acceptors |
10
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-0,086713
|
| DrugScore |
8,34118104106213E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,4573
|
| 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 |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
-0,3357
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5823
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8215
|
| Carcinogenicity (Three-class) |
Non-required
|
