| Molecule Name |
DB03117
|
| DrugBank Groups |
Experimental
|
| Cluster No |
63
|
| Smiles |
S(CC(C(=O)O)C)CCN=C(O)CCN=C(O)C(O)C(COP(=O)(OP(=O)(OCC3(OC(N2(C1(=NC=NC(=C1N=C2)N)))C(C3OP(=O)(O)O)O))O)O)(C)C
|
| Download |
mol2, pdbqt
|
| TPSA |
566,51
|
| Non-H Atoms |
54
|
| Non-C/H Atoms |
29
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
29
|
| Stereo Centers |
8
|
| Rotatable Bonds |
22
|
| Rings Closures |
3
|
| Small Rings |
3
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
9
|
| sp3-Atoms |
35
|
| Symmetric atoms |
2
|
| cLogS |
0,134
|
| MW |
853,627
|
| cLogP |
-9,3284
|
| HBA |
25
|
| HBD |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-28,976
|
| DrugScore |
0,252795683012163
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| 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 |
-3,3109
|
| Caco-2 Permeability 2 |
-0,6059
|
| 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) |
1,4012
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5083
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,7129
|
| Carcinogenicity (Three-class) |
Non-required
|
