| Molecule Name |
PE001050
|
| Refractivity |
50
|
| SMILES format |
OCCC1=CC=C(OS(O)(=O)=O)C=C1
|
| Resonant Structures |
9
|
| TPSA |
84
|
| ASA hydrophobic |
301
|
| ASA polar |
109
|
| Accessible Surface Area |
410
|
| LogS |
-1
|
| MW |
218
|
| cLogP |
0
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| DrugScore |
0
|
| Druglikeness |
-4
|
| Irritant |
none
|
| Mutagenic |
low
|
| Reproductive Effective |
low
|
| Tumorigenic |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity 2 |
1.6338
|
| Rat Acute Toxicity |
2
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability 2 |
0
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Strong 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 |
0
|
| 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 |
Ready biodegradable
|
| Carcinogens |
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+
|
