| Molecule Name |
DB02426
|
| DrugBank Groups |
Experimental
|
| Cluster No |
1
|
| Smiles |
S(=O)(=O)(OC1(C(OC(=O)CC(C)C)C(OC(C1OS(=O)(=O)O)COO)OC2(CC(C(=O)O)(C(=O)O)C3(CCC45(C(C3(C2)(C))CCC(C4)C(C5O)=C)))))O
|
| Download |
mol2, pdbqt
|
| TPSA |
506,61
|
| Non-H Atoms |
52
|
| Non-C/H Atoms |
21
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
21
|
| Stereo Centers |
12
|
| Rotatable Bonds |
14
|
| Rings Closures |
5
|
| Small Rings |
6
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
40
|
| Symmetric atoms |
6
|
| cLogS |
-2,037
|
| MW |
786,819
|
| cLogP |
-2,1159
|
| HBA |
19
|
| HBD |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-7,1477
|
| DrugScore |
4,34622704890285E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,7471
|
| Caco-2 Permeability 2 |
0,2317
|
| 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) |
1,0508
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,7979
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,7066
|
| Carcinogenicity (Three-class) |
Non-required
|
