| Molecule Name |
DB03971
|
| DrugBank Groups |
Experimental
|
| Cluster No |
452
|
| Smiles |
O5(C(OC4(C(=CC(NC3(C(O)C(O)C(OC2(C(O)C(O)C(OCC1(OC(O)C(O)C(C1O)O))OC2CO))OC3C))C(C4O)O)CO))C(O)C(O)C(C5CO)OC6(OC(C(O)C(C6O)O)CO))
|
| Download |
mol2, pdbqt
|
| TPSA |
622,88
|
| Non-H Atoms |
66
|
| Non-C/H Atoms |
29
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
29
|
| Stereo Centers |
29
|
| Rotatable Bonds |
15
|
| Rings Closures |
6
|
| Small Rings |
6
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
64
|
| Symmetric atoms |
0
|
| cLogS |
1,186
|
| MW |
969,886
|
| cLogP |
-10,851
|
| HBA |
29
|
| HBD |
20
|
| Ro5 violations |
3
|
| Druglikeness |
-8,6554
|
| DrugScore |
0,250672274368521
|
| 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 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-1,3832
|
| Caco-2 Permeability 2 |
-0,4892
|
| 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) |
1,5544
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
-0,077
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity (LD50, mol/kg) |
1,461
|
| Carcinogenicity (Three-class) |
Non-required
|
