| Molecule Name |
PE000446
|
| Refractivity |
425
|
| SMILES format |
OCC1OC(OC(=O)C2=CC(O)=C3OC4=C(OC3=C2)C(O)=C2C(=C4)C(=O)O\C=C\OC(OC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C(=C4C(O)=O)C4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC3COC(=O)C3=CC(O)=C(O)C(O)=C23)C2OC(=O)C3=CC(O)=C(O)C(O)
|
| Resonant Structures |
200
|
| TPSA |
877
|
| ASA hydrophobic |
510
|
| ASA polar |
1025
|
| Accessible Surface Area |
1535
|
| LogS |
-14
|
| MW |
1871
|
| cLogP |
4
|
| H-Acceptors |
52
|
| H-Donors |
29
|
| Ro5 violations |
3
|
| DrugScore |
0
|
| Druglikeness |
0
|
| Irritant |
none
|
| Mutagenic |
low
|
| Reproductive Effective |
none
|
| Tumorigenic |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity 2 |
0.5731
|
| Rat Acute Toxicity |
3
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability 2 |
-1
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition 2 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity 2 |
1
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Not ready biodegradable
|
| Carcinogens |
Non-carcinogens
|
| Blood-Brain Barrier |
BBB-
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
