| Molecule Name |
DB04041
|
| DrugBank Groups |
Experimental
|
| Cluster No |
1277
|
| Smiles |
S1(C(NC(C(=O)O)=C(C1)C=CC2(=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C2))C(N=C([O-])CC=3(SC=CC=3))C(=O)OCC(N)C(=O)O)
|
| Download |
mol2, pdbqt
|
| TPSA |
434,92
|
| Non-H Atoms |
42
|
| Non-C/H Atoms |
18
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
18
|
| Stereo Centers |
3
|
| Rotatable Bonds |
14
|
| Rings Closures |
3
|
| Small Rings |
3
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
11
|
| sp3-Atoms |
15
|
| Symmetric atoms |
0
|
| cLogS |
-4,548
|
| MW |
620,595
|
| cLogP |
-6,679
|
| HBA |
16
|
| HBD |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-6,0891
|
| DrugScore |
0,123025260855628
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| 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 |
-2,896
|
| Caco-2 Permeability 2 |
0,219
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
High 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) |
1,3446
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,6107
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,5099
|
| Carcinogenicity (Three-class) |
Non-required
|
