| Molecule Name |
PE000081
|
| Refractivity |
180
|
| SMILES format |
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
|
| Resonant Structures |
200
|
| TPSA |
359
|
| ASA hydrophobic |
358
|
| ASA polar |
437
|
| Accessible Surface Area |
795
|
| LogS |
-3
|
| MW |
784
|
| cLogP |
-3
|
| H-Acceptors |
22
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| DrugScore |
0
|
| Druglikeness |
-12
|
| Irritant |
none
|
| Mutagenic |
none
|
| Reproductive Effective |
none
|
| Tumorigenic |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity 2 |
1.2058
|
| 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 |
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 |
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-
|
