| Molecule Name |
DB02724
|
| DrugBank Groups |
Experimental
|
| Cluster No |
48
|
| Smiles |
[Fe-]12345(O=C(C)N(O1)CCCC(NC(C(CCCN(O2)C(=O3)C)N)=O)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)NC(C(=O)NC(C(=O)O)C(O)C7(SC(N6(C(=O)N(C(=NC(=O)N)C=C6)C))C(C7O)O))CO)
|
| Download |
mol2, pdbqt
|
| TPSA |
698,48
|
| Non-H Atoms |
69
|
| Non-C/H Atoms |
32
|
| Metal-Atoms |
1
|
| Electronegative Atoms |
31
|
| Stereo Centers |
10
|
| Rotatable Bonds |
9
|
| Rings Closures |
7
|
| Small Rings |
5
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
34
|
| Symmetric atoms |
0
|
| cLogS |
-1,177
|
| MW |
1045,84
|
| cLogP |
-9,313
|
| HBA |
30
|
| HBD |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-2,132
|
| DrugScore |
0,17532096652703
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| 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 |
-2,9863
|
| Caco-2 Permeability 2 |
-0,0965
|
| 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 |
Low FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,4105
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5443
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,5983
|
| Carcinogenicity (Three-class) |
Non-required
|
