| Molecule Name |
DB09233
|
| DrugBank Groups |
Experimental
|
| Cluster No |
2815
|
| Smiles |
ClC5(=CC=C(N4(CCC3(OC(COC(=O)C1(=C(NC(C)=C(C1C2(=CC([N+](=O)[O-])=CC=C2))C(=O)OC)C))CO3)(CC4)))C=C5)
|
| Download |
mol2, pdbqt
|
| TPSA |
429,46
|
| Non-H Atoms |
42
|
| Non-C/H Atoms |
12
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
12
|
| Stereo Centers |
2
|
| Rotatable Bonds |
9
|
| Rings Closures |
5
|
| Small Rings |
5
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
12
|
| sp3-Atoms |
17
|
| Symmetric atoms |
4
|
| cLogS |
-5,956
|
| MW |
598,05
|
| cLogP |
3,5599
|
| HBA |
11
|
| HBD |
1
|
| Ro5 violations |
2
|
| Druglikeness |
1,1545
|
| DrugScore |
0,314129250020567
|
| 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 |
Inhibitor
|
| P-glycoprotein Inhibitor 2 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,8612
|
| Caco-2 Permeability 2 |
0,7375
|
| 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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition 2 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
0,9266
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,8965
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6519
|
| Carcinogenicity (Three-class) |
Non-required
|
