| Molecule Name |
DB04506
|
| DrugBank Groups |
Experimental
|
| Cluster No |
209
|
| Smiles |
O=C2(C=1(C=3(NC(C=1C)=CC6(=NC(=CC=5(NC(C=C4(N=C(C=3(C2C(=O)OC))C(C4(C))CCC(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C))=C(C=5(C=C))C))C(=C6CC)C=O))))
|
| Download |
mol2, pdbqt
|
| TPSA |
714,14
|
| Non-H Atoms |
65
|
| Non-C/H Atoms |
10
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
10
|
| Stereo Centers |
5
|
| Rotatable Bonds |
23
|
| Rings Closures |
6
|
| Small Rings |
5
|
| Aromatic Rings |
1
|
| Aromatic Atoms |
5
|
| sp3-Atoms |
31
|
| Symmetric atoms |
1
|
| cLogS |
-10,736
|
| MW |
885,199
|
| cLogP |
11,561
|
| HBA |
10
|
| HBD |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-13,444
|
| DrugScore |
3,80405433361048E-02
|
| 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 |
-3,8685
|
| Caco-2 Permeability 2 |
0,7417
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
0,5468
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,9884
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,596
|
| Carcinogenicity (Three-class) |
Non-required
|
