| Molecule Name |
DB05528
|
| DrugBank Groups |
Approved
|
| Cluster No |
821
|
| Smiles |
S=P(OC2(C(OCCOC)C(N1(C(O)=NC(=N)C(=C1)C))OC2COP(=S)(OC5(C(OCCOC)C(N4(C=3(NC(N=C(C=3N=C4)O)=N)))OC5CO))O))(OCC7(OC(N6(C(O)=NC(=N)C(=C6)C))C(C7OP(=S)(OCC9(OC(N8(C(=O)N=C(O)C(=C8)C))C(C9OP(=S)(OCC%11(OC(N%10(C(O)=NC(=N)C(=C%10)C))C(C%11OP(=S)(OCC%14(OC(N%13(
|
| Download |
mol2, pdbqt
|
| TPSA |
3226,9
|
| Non-H Atoms |
457
|
| Non-C/H Atoms |
227
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
227
|
| Stereo Centers |
89
|
| Rotatable Bonds |
156
|
| Rings Closures |
46
|
| Small Rings |
46
|
| Aromatic Rings |
8
|
| Aromatic Atoms |
38
|
| sp3-Atoms |
299
|
| Symmetric atoms |
0
|
| cLogS |
-29,408
|
| MW |
7177,21
|
| cLogP |
-30,881
|
| HBA |
189
|
| HBD |
58
|
| Ro5 violations |
3
|
| Druglikeness |
-13,262
|
| DrugScore |
2,88000500938654E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Blood-Brain Barrier |
----
|
| Human Intestinal Absorption |
----
|
| Caco-2 Permeability |
----
|
| P-glycoprotein Substrate |
----
|
| P-glycoprotein Inhibitor |
----
|
| P-glycoprotein Inhibitor 2 |
----
|
| Renal Organic Cation Transporter |
----
|
| Aqueous solubility |
|
| Caco-2 Permeability 2 |
|
| Subcellular localization |
----
|
| CYP450 2C9 Substrate |
----
|
| CYP450 2D6 Substrate |
----
|
| CYP450 3A4 Substrate |
----
|
| CYP450 1A2 Inhibitor |
----
|
| CYP450 2C9 Inhibitor |
----
|
| CYP450 2D6 Inhibitor |
----
|
| CYP450 2C19 Inhibitor |
----
|
| CYP450 3A4 Inhibitor |
----
|
| CYP Inhibitory Promiscuity |
----
|
| Human Ether-a-go-go-Related Gene Inhibition |
----
|
| Human Ether-a-go-go-Related Gene Inhibition 2 |
0.9429
|
| AMES Toxicity |
----
|
| Carcinogens |
----
|
| Fish Toxicity |
----
|
| Fish Toxicity (pLC50, mg/L) |
|
| Tetrahymena Pyriformis Toxicity |
----
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
|
| Honey Bee Toxicity |
----
|
| Biodegradation |
----
|
| Acute Oral Toxicity |
----
|
| Rat Acute Toxicity (LD50, mol/kg) |
|
| Carcinogenicity (Three-class) |
----
|
