| Molecule Name |
DB02868
|
| DrugBank Groups |
Experimental
|
| Cluster No |
684
|
| Smiles |
ClCCN1(C(=O)OC3(C1=O)(C2(N(C=6(C=C(OC)C(=CC=6(C25(C4(N(CC=CC4(C3)(CC))CC5))))C8(C=7(NC=%10(C=CC=CC=%10(C=7CCN9(CC(C8)CC(O)(CC)C9)))))(C(=O)OC)))C)))
|
| Download |
mol2, pdbqt
|
| TPSA |
578,9
|
| Non-H Atoms |
59
|
| Non-C/H Atoms |
13
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
13
|
| Stereo Centers |
8
|
| Rotatable Bonds |
8
|
| Rings Closures |
10
|
| Small Rings |
9
|
| Aromatic Rings |
3
|
| Aromatic Atoms |
15
|
| sp3-Atoms |
34
|
| Symmetric atoms |
0
|
| cLogS |
-6,221
|
| MW |
826,432
|
| cLogP |
4,2885
|
| HBA |
12
|
| HBD |
2
|
| Ro5 violations |
2
|
| Druglikeness |
1,4067
|
| DrugScore |
5,09096469443445E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| 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 |
-3,6996
|
| Caco-2 Permeability 2 |
1,3775
|
| 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 |
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) |
1,0345
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,6146
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,8843
|
| Carcinogenicity (Three-class) |
Non-required
|
