| Molecule Name |
DB03474
|
| DrugBank Groups |
Experimental
|
| Cluster No |
1055
|
| Smiles |
S(=O)(=O)(O)C=3(C(N=NC1(=C(S(=O)(=O)O)C=CC=C1))=C(O)C4(=C(NC2(=NC(=NC(=N2)N)N))C=C(C=C4(C=3))S(=O)(=O)O))
|
| Download |
mol2, pdbqt
|
| TPSA |
386,32
|
| Non-H Atoms |
40
|
| Non-C/H Atoms |
21
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
21
|
| Stereo Centers |
0
|
| Rotatable Bonds |
7
|
| Rings Closures |
4
|
| Small Rings |
4
|
| Aromatic Rings |
4
|
| Aromatic Atoms |
22
|
| sp3-Atoms |
7
|
| Symmetric atoms |
6
|
| cLogS |
-3,152
|
| MW |
612,58
|
| cLogP |
-2,8912
|
| HBA |
18
|
| HBD |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-6,6698
|
| DrugScore |
3,64458944661483E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,3133
|
| Caco-2 Permeability 2 |
0,4742
|
| Subcellular localization |
Plasma membrane
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
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 |
Carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,585
|
| Tetrahymena Pyriformis Toxicity |
Low TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,0384
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity (LD50, mol/kg) |
1,8974
|
| Carcinogenicity (Three-class) |
Non-required
|
