| Molecule Name |
PE000647
|
| Refractivity |
58
|
| SMILES format |
COC1=C(OC(C)=O)C=CC(CC=C)=C1
|
| Resonant Structures |
4
|
| TPSA |
36
|
| ASA hydrophobic |
387
|
| ASA polar |
54
|
| Accessible Surface Area |
441
|
| LogS |
-3
|
| MW |
206
|
| cLogP |
3
|
| H-Acceptors |
3
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| DrugScore |
0
|
| Druglikeness |
-4
|
| Irritant |
high
|
| Mutagenic |
none
|
| Reproductive Effective |
none
|
| Tumorigenic |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity 2 |
0.7363
|
| Rat Acute Toxicity |
2
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability 2 |
1
|
| P-glycoprotein Substrate |
Non-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 |
Ready biodegradable
|
| Carcinogens |
Non-carcinogens
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
