| Molecule Name |
DB03331
|
| DrugBank Groups |
Experimental
|
| Cluster No |
987
|
| Smiles |
O6(C(N2(C1(=NC=NC(=C1N=C2)NCC=3(C=4(C(C=CC=3)=CC=CC=4)))))C(N=C(O)C5(=CC(OC)=CC(=C5)OC))C(C6CO)O)
|
| Download |
mol2, pdbqt
|
| TPSA |
419,48
|
| Non-H Atoms |
42
|
| Non-C/H Atoms |
12
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
12
|
| Stereo Centers |
4
|
| Rotatable Bonds |
9
|
| Rings Closures |
6
|
| Small Rings |
6
|
| Aromatic Rings |
5
|
| Aromatic Atoms |
25
|
| sp3-Atoms |
14
|
| Symmetric atoms |
4
|
| cLogS |
-6,782
|
| MW |
570,604
|
| cLogP |
2,6841
|
| HBA |
12
|
| HBD |
4
|
| Ro5 violations |
2
|
| Druglikeness |
2,0288
|
| DrugScore |
0,200693375056131
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| 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 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-2,3343
|
| Caco-2 Permeability 2 |
0,0516
|
| 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) |
1,3741
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,4278
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,4266
|
| Carcinogenicity (Three-class) |
Non-required
|
