| Molecule Name |
DB01806
|
| DrugBank Groups |
Experimental
|
| Cluster No |
173
|
| Smiles |
O=C6(C5(=C(O)C1(=C(CC(O)(CC)CC1OC4(OC(C(OC3(OC(C(OC2(OC(C(=O)CC2)C))C(C3)O)C))C(C4)N(C)C)C))C=C5C(=O)C=7(C6=C(O)C=CC=7))))
|
| Download |
mol2, pdbqt
|
| TPSA |
532,26
|
| Non-H Atoms |
54
|
| Non-C/H Atoms |
14
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
14
|
| Stereo Centers |
12
|
| Rotatable Bonds |
8
|
| Rings Closures |
7
|
| Small Rings |
7
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
12
|
| sp3-Atoms |
36
|
| Symmetric atoms |
1
|
| cLogS |
-6,56
|
| MW |
753,839
|
| cLogP |
3,7142
|
| HBA |
14
|
| HBD |
4
|
| Ro5 violations |
2
|
| Druglikeness |
6,285
|
| DrugScore |
0,163956685954001
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| 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 |
-3,1225
|
| Caco-2 Permeability 2 |
0,5438
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
0,9272
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,751
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity (LD50, mol/kg) |
4,1111
|
| Carcinogenicity (Three-class) |
Non-required
|
