| Molecule Name |
DB00638
|
| DrugBank Groups |
Approved
|
| Cluster No |
335
|
| Smiles |
O%38(C(OC1(OC(CO)C(C1O)O)(COC2(OC(CO)C(C2O)O)(COC3(OC(CO)C(C3O)O)(COC4(OC(CO)C(C4O)O)(COC5(OC(CO)C(C5O)O)(COC6(OC(CO)C(C6O)O)(COC7(OC(CO)C(C7O)O)(COC8(OC(CO)C(C8O)O)(COC9(OC(CO)C(C9O)O)(COC%10(OC(CO)C(C%10O)O)(COC%11(OC(CO)C(C%11O)O)(COC%12(OC(CO)C(C%12O)
|
| Download |
mol2, pdbqt
|
| TPSA |
3038,9
|
| Non-H Atoms |
419
|
| Non-C/H Atoms |
191
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
191
|
| Stereo Centers |
153
|
| Rotatable Bonds |
149
|
| Rings Closures |
38
|
| Small Rings |
38
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
419
|
| Symmetric atoms |
0
|
| cLogS |
16,198
|
| MW |
6179,35
|
| cLogP |
-76,229
|
| HBA |
191
|
| HBD |
116
|
| Ro5 violations |
3
|
| Druglikeness |
-6,7861
|
| DrugScore |
0,150169213572344
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
0,3522
|
| Caco-2 Permeability 2 |
-0,5899
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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) |
2,6121
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
-0,5109
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity (LD50, mol/kg) |
1,3683
|
| Carcinogenicity (Three-class) |
Non-required
|
