| Molecule Name |
DB03853
|
| DrugBank Groups |
Experimental
|
| Cluster No |
1055
|
| Smiles |
S(=O)(=O)(O)C5(=C(NC1(=NC(=NC=N1)NC4(=C(S(=O)(=O)O)C=3(C(=C(O)C(N=NC2(=C(O)C=CC(=C2)S(=O)(=O)O))=C(C=3)S(=O)(=O)O)C=C4))))C=CC=6(C5=CC(S(=O)(=O)O)=C(C=6O)N=NC7(=C(O)C=CC(=C7)S(=O)(=O)O)))
|
| Download |
mol2, pdbqt
|
| TPSA |
681,72
|
| Non-H Atoms |
72
|
| Non-C/H Atoms |
37
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
37
|
| Stereo Centers |
0
|
| Rotatable Bonds |
14
|
| Rings Closures |
7
|
| Small Rings |
7
|
| Aromatic Rings |
7
|
| Aromatic Atoms |
38
|
| sp3-Atoms |
16
|
| Symmetric atoms |
38
|
| cLogS |
-3,335
|
| MW |
1116,02
|
| cLogP |
-4,1929
|
| HBA |
31
|
| HBD |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-5,2714
|
| DrugScore |
2,99920372112666E-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 |
-3,4455
|
| Caco-2 Permeability 2 |
0,4783
|
| 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) |
1,5652
|
| Tetrahymena Pyriformis Toxicity |
Low TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,1473
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity (LD50, mol/kg) |
1,8921
|
| Carcinogenicity (Three-class) |
Non-required
|
