| Molecule Name |
DB06810
|
| DrugBank Groups |
Approved
|
| Cluster No |
963
|
| Smiles |
O=C5(C4(=C(O)C3(=C(O)C(=C(OC1(OC(C(O)C(C1)OC2(OC(C(O)C(C2)O)C))C))C=C3C=C4CC(C5OC6(OC(C(O)C(C6)OC7(OC(C(O)C(C7)OC8(OC(C(O)C(C8)(O)C)C))C))C))C(OC)C(=O)C(O)C(O)C)C)))
|
| Download |
mol2, pdbqt
|
| TPSA |
358,2
|
| Non-H Atoms |
76
|
| Non-C/H Atoms |
24
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
24
|
| Stereo Centers |
25
|
| Rotatable Bonds |
15
|
| Rings Closures |
8
|
| Small Rings |
8
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
10
|
| sp3-Atoms |
62
|
| Symmetric atoms |
0
|
| cLogS |
-6,7
|
| MW |
1085,15
|
| cLogP |
0,1654
|
| HBA |
24
|
| HBD |
11
|
| Ro5 violations |
3
|
| Druglikeness |
5,9526
|
| DrugScore |
0,287361452394029
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,4351
|
| Caco-2 Permeability 2 |
-0,1733
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition 2 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,2259
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
1,233
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
3,0601
|
| Carcinogenicity (Three-class) |
Non-required
|
