| Molecule Name |
DB01991
|
| DrugBank Groups |
Experimental
|
| Cluster No |
298
|
| Smiles |
O=C(OC1(C(O)C(OCC1CC(O)=NO)CO))CCCCCCCCCCCCC
|
| Download |
mol2, pdbqt
|
| TPSA |
354,78
|
| Non-H Atoms |
30
|
| Non-C/H Atoms |
8
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
8
|
| Stereo Centers |
4
|
| Rotatable Bonds |
17
|
| Rings Closures |
1
|
| Small Rings |
1
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
26
|
| Symmetric atoms |
0
|
| cLogS |
-4,264
|
| MW |
431,568
|
| cLogP |
4,588
|
| HBA |
8
|
| HBD |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-24,469
|
| DrugScore |
0,170576869916474
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| 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 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-2,2156
|
| Caco-2 Permeability 2 |
-0,2437
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,9151
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,4855
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,3107
|
| Carcinogenicity (Three-class) |
Non-required
|
