| Molecule Name |
DB04529
|
| DrugBank Groups |
Experimental
|
| Cluster No |
741
|
| Smiles |
ClC4(=C5(OC2(=C(OC1(OC(C(O)C(C1O)O)CO))C=3(OC9(=C(Cl)C=C(C(O)C6(C(O)=NC(C(=O)O)C=8(C(C=7(C=C(C(N=C(C(C(=C2)C=3)N=C(O)C(N=C(C(C(C(=C4)C=C5)O)N=C(O)C(NC)CC(C)C)O)CC(O)=N)O)C(O)=N6)C=CC=7O))=C(O)C=C(O)C=8)))C=C9)))))
|
| Download |
mol2, pdbqt
|
| TPSA |
889,99
|
| Non-H Atoms |
91
|
| Non-C/H Atoms |
32
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
32
|
| Stereo Centers |
14
|
| Rotatable Bonds |
11
|
| Rings Closures |
9
|
| Small Rings |
6
|
| Aromatic Rings |
5
|
| Aromatic Atoms |
30
|
| sp3-Atoms |
43
|
| Symmetric atoms |
1
|
| cLogS |
-8,119
|
| MW |
1306,08
|
| cLogP |
-3,8308
|
| HBA |
30
|
| HBD |
19
|
| Ro5 violations |
3
|
| Druglikeness |
-0,93702
|
| DrugScore |
0,133573552903781
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| 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 |
-3,2406
|
| Caco-2 Permeability 2 |
-0,1277
|
| Subcellular localization |
Nucleus
|
| 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) |
1,0928
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,6555
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,5541
|
| Carcinogenicity (Three-class) |
Non-required
|
