| Molecule Name |
DB05109
|
| DrugBank Groups |
Approved
|
| Cluster No |
867
|
| Smiles |
S2(C5(C1(=C(OC(=O)C)C(=C9(OCOC9(=C1C(COC(C3(C2)(NCCC4(=C3C=C(OC)C(=C4)O)))=O)N6(C5C7(N(C)C(C6O)CC=8(C7=C(O)C(OC)=C(C)C=8))))))C)))
|
| Download |
mol2, pdbqt
|
| TPSA |
194,02
|
| Non-H Atoms |
54
|
| Non-C/H Atoms |
15
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
15
|
| Stereo Centers |
7
|
| Rotatable Bonds |
4
|
| Rings Closures |
9
|
| Small Rings |
8
|
| Aromatic Rings |
3
|
| Aromatic Atoms |
18
|
| sp3-Atoms |
32
|
| Symmetric atoms |
0
|
| cLogS |
-5,064
|
| MW |
761,846
|
| cLogP |
4,527
|
| HBA |
14
|
| HBD |
4
|
| Ro5 violations |
2
|
| Druglikeness |
5,6149
|
| DrugScore |
6,73123975203564E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| 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 |
-3,1631
|
| Caco-2 Permeability 2 |
0,668
|
| Subcellular localization |
Lysosome
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,3708
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5077
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6136
|
| Carcinogenicity (Three-class) |
Non-required
|
