| Molecule Name |
DB02729
|
| DrugBank Groups |
Experimental
|
| Cluster No |
376
|
| Smiles |
O=C1(N(C(C(O)C(C(N1CC4(=CC(C(O)=NC2(=NC=3(C=CC=CC=3(N2))))=CC=C4))CC5(=CC=CC=C5))O)CC6(=CC=CC=C6))CC9(=CC(C(O)=NC7(=NC=8(C=CC=CC=8(N7))))=CC=C9))
|
| Download |
mol2, pdbqt
|
| TPSA |
619,15
|
| Non-H Atoms |
62
|
| Non-C/H Atoms |
13
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
13
|
| Stereo Centers |
4
|
| Rotatable Bonds |
12
|
| Rings Closures |
9
|
| Small Rings |
9
|
| Aromatic Rings |
8
|
| Aromatic Atoms |
42
|
| sp3-Atoms |
12
|
| Symmetric atoms |
32
|
| cLogS |
-8,892
|
| MW |
824,939
|
| cLogP |
7,0949
|
| HBA |
13
|
| HBD |
6
|
| Ro5 violations |
4
|
| Druglikeness |
4,2529
|
| DrugScore |
0,143269891867936
|
| 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 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,4226
|
| Caco-2 Permeability 2 |
0,4697
|
| Subcellular localization |
Mitochondria
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,47
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,3986
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,4339
|
| Carcinogenicity (Three-class) |
Non-required
|
