| Molecule Name |
DB04431
|
| DrugBank Groups |
Experimental
|
| Cluster No |
741
|
| Smiles |
ClC6(=C7(OC4(=C(OC1(OC(C(O)C(C1OC2(OC(C(O)C(C2)(N)C)C))O)CO))C=5(OC%11(=C(Cl)C=C(C(OC3(OC(C(O)C(C3)(N)C)C))C8(C(O)=NC(C(=O)O)C=%10(C(C=9(C=C(C(N=C(C(C(=C4)C=5)N=C(O)C(N=C(C(C(C(=C6)C=C7)O)N=C(O)C(NC)CC(C)C)O)CC(O)=N)O)C(O)=N8)C=CC=9O))=C(O)C=C(O)C=%10)))C
|
| Download |
mol2, pdbqt
|
| TPSA |
1061,5
|
| Non-H Atoms |
111
|
| Non-C/H Atoms |
38
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
38
|
| Stereo Centers |
22
|
| Rotatable Bonds |
15
|
| Rings Closures |
11
|
| Small Rings |
8
|
| Aromatic Rings |
5
|
| Aromatic Atoms |
30
|
| sp3-Atoms |
63
|
| Symmetric atoms |
1
|
| cLogS |
-9,701
|
| MW |
1595,48
|
| cLogP |
-7,6006
|
| HBA |
36
|
| HBD |
21
|
| Ro5 violations |
3
|
| Druglikeness |
5,482
|
| DrugScore |
0,201382820972012
|
| 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 |
-3,311
|
| Caco-2 Permeability 2 |
-0,2593
|
| 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 |
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) |
1,2042
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,6334
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6099
|
| Carcinogenicity (Three-class) |
Non-required
|
