| Molecule Name |
DB02633
|
| DrugBank Groups |
Experimental
|
| Cluster No |
664
|
| Smiles |
ClC1(=NC(=NC(=N1)NC2(=C(S(=O)(=O)O)C=CC=C2))NC6(=C(S(=O)(=O)O)C=C(NC5(=C4(C(=O)C3(=C(C=CC=C3)C(C4=C(N)C(=C5)S(=O)(=O)O)=O))))C=C6))
|
| Download |
mol2, pdbqt
|
| TPSA |
493,69
|
| Non-H Atoms |
51
|
| Non-C/H Atoms |
22
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
22
|
| Stereo Centers |
0
|
| Rotatable Bonds |
9
|
| Rings Closures |
6
|
| Small Rings |
6
|
| Aromatic Rings |
5
|
| Aromatic Atoms |
30
|
| sp3-Atoms |
7
|
| Symmetric atoms |
3
|
| cLogS |
-5,778
|
| MW |
774,167
|
| cLogP |
0,1596
|
| HBA |
18
|
| HBD |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-6,2301
|
| DrugScore |
2,20206180720064E-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 |
-3,6825
|
| Caco-2 Permeability 2 |
0,5958
|
| Subcellular localization |
Lysosome
|
| 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 |
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 |
Low FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,5401
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,256
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity (LD50, mol/kg) |
1,8825
|
| Carcinogenicity (Three-class) |
Non-required
|
