| Molecule Name |
DB01078
|
| DrugBank Groups |
Approved
|
| Cluster No |
217
|
| Smiles |
O=C1(OCC(=C1)C9(C8(C(O)(C7(C(C6(C(CC(OC5(OC(C(OC4(OC(C(OC3(OC(C(OC2(OC(C(O)C(C2O)O)CO))C(C3)O)C))C(C4)O)C))C(C5)O)C))CC6)CC7)(C))CC8O))CC9)(C)))
|
| Download |
mol2, pdbqt
|
| TPSA |
282,21
|
| Non-H Atoms |
66
|
| Non-C/H Atoms |
19
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
19
|
| Stereo Centers |
26
|
| Rotatable Bonds |
10
|
| Rings Closures |
9
|
| Small Rings |
9
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
62
|
| Symmetric atoms |
0
|
| cLogS |
-5,387
|
| MW |
943,086
|
| cLogP |
0,0583
|
| HBA |
19
|
| HBD |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-1,4126
|
| DrugScore |
0,210210021013799
|
| 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 |
Inhibitor
|
| P-glycoprotein Inhibitor 2 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,8503
|
| Caco-2 Permeability 2 |
-0,6053
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,0295
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,9353
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity (LD50, mol/kg) |
4,9815
|
| Carcinogenicity (Three-class) |
Non-required
|
