| Molecule Name |
DB04220
|
| DrugBank Groups |
Experimental
|
| Cluster No |
1346
|
| Smiles |
O=C3(C1(=C4(C(=C(O)C6(C1C(O)=C(N2(CCOCC2))C(N=C(O)C(=CC=CC(C)C(C(C(C(C(C(C(C=COC3(O4)C)OC)C)OC(=O)COC(=O)CC5(=CN(C=CC5)C))C)O)C)O)C)=C6O))C)))
|
| Download |
mol2, pdbqt
|
| TPSA |
690,09
|
| Non-H Atoms |
67
|
| Non-C/H Atoms |
18
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
18
|
| Stereo Centers |
11
|
| Rotatable Bonds |
9
|
| Rings Closures |
6
|
| Small Rings |
5
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
41
|
| Symmetric atoms |
2
|
| cLogS |
-5,492
|
| MW |
936,061
|
| cLogP |
2,6567
|
| HBA |
18
|
| HBD |
6
|
| Ro5 violations |
3
|
| Druglikeness |
6,0051
|
| DrugScore |
0,264875513075571
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor 2 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-2,4126
|
| Caco-2 Permeability 2 |
-0,0326
|
| 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) |
1,1717
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,4835
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,7842
|
| Carcinogenicity (Three-class) |
Danger
|
